diff --git a/examples/01_bravais_lattice/01_fcc_Si/INPUT b/examples/01_bravais_lattice/01_fcc_Si/INPUT new file mode 100644 index 0000000000..b3a4fb94b1 --- /dev/null +++ b/examples/01_bravais_lattice/01_fcc_Si/INPUT @@ -0,0 +1,17 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +calculation scf +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 20 +basis_type pw +latname fcc + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/01_bravais_lattice/fcc_SiO2/KPT b/examples/01_bravais_lattice/01_fcc_Si/KPT similarity index 100% rename from examples/01_bravais_lattice/fcc_SiO2/KPT rename to examples/01_bravais_lattice/01_fcc_Si/KPT diff --git a/examples/01_bravais_lattice/fcc_SiO2/STRU b/examples/01_bravais_lattice/01_fcc_Si/STRU similarity index 100% rename from examples/01_bravais_lattice/fcc_SiO2/STRU rename to examples/01_bravais_lattice/01_fcc_Si/STRU diff --git a/examples/01_bravais_lattice/fcc_SiO2/run.sh b/examples/01_bravais_lattice/01_fcc_Si/run.sh similarity index 100% rename from examples/01_bravais_lattice/fcc_SiO2/run.sh rename to examples/01_bravais_lattice/01_fcc_Si/run.sh diff --git a/examples/01_bravais_lattice/02_hex_MoS2/INPUT b/examples/01_bravais_lattice/02_hex_MoS2/INPUT new file mode 100644 index 0000000000..a0d22f32d1 --- /dev/null +++ b/examples/01_bravais_lattice/02_hex_MoS2/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +calculation scf +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 20 +smearing_sigma 0.002 +basis_type pw +latname hexagonal + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/01_bravais_lattice/hexagonal_MoS2/KPT b/examples/01_bravais_lattice/02_hex_MoS2/KPT similarity index 100% rename from examples/01_bravais_lattice/hexagonal_MoS2/KPT rename to examples/01_bravais_lattice/02_hex_MoS2/KPT diff --git a/examples/01_bravais_lattice/hexagonal_MoS2/STRU b/examples/01_bravais_lattice/02_hex_MoS2/STRU similarity index 100% rename from examples/01_bravais_lattice/hexagonal_MoS2/STRU rename to examples/01_bravais_lattice/02_hex_MoS2/STRU diff --git a/examples/01_bravais_lattice/hexagonal_MoS2/run.sh b/examples/01_bravais_lattice/02_hex_MoS2/run.sh similarity index 100% rename from examples/01_bravais_lattice/hexagonal_MoS2/run.sh rename to examples/01_bravais_lattice/02_hex_MoS2/run.sh diff --git a/examples/01_bravais_lattice/03_so_SnTe/INPUT b/examples/01_bravais_lattice/03_so_SnTe/INPUT new file mode 100644 index 0000000000..933031471a --- /dev/null +++ b/examples/01_bravais_lattice/03_so_SnTe/INPUT @@ -0,0 +1,15 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +calculation scf +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-08 +scf_nmax 100 +basis_type pw +latname so + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/01_bravais_lattice/so_SnTe/KPT b/examples/01_bravais_lattice/03_so_SnTe/KPT similarity index 100% rename from examples/01_bravais_lattice/so_SnTe/KPT rename to examples/01_bravais_lattice/03_so_SnTe/KPT diff --git a/examples/01_bravais_lattice/so_SnTe/STRU b/examples/01_bravais_lattice/03_so_SnTe/STRU similarity index 100% rename from examples/01_bravais_lattice/so_SnTe/STRU rename to examples/01_bravais_lattice/03_so_SnTe/STRU diff --git a/examples/01_bravais_lattice/so_SnTe/run.sh b/examples/01_bravais_lattice/03_so_SnTe/run.sh similarity index 100% rename from examples/01_bravais_lattice/so_SnTe/run.sh rename to examples/01_bravais_lattice/03_so_SnTe/run.sh diff --git a/examples/01_bravais_lattice/fcc_SiO2/INPUT b/examples/01_bravais_lattice/fcc_SiO2/INPUT deleted file mode 100644 index 5d6f02b81d..0000000000 --- a/examples/01_bravais_lattice/fcc_SiO2/INPUT +++ /dev/null @@ -1,15 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -calculation scf -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 20 -basis_type pw -latname fcc - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/01_bravais_lattice/hexagonal_MoS2/INPUT b/examples/01_bravais_lattice/hexagonal_MoS2/INPUT deleted file mode 100644 index 39a2b6670a..0000000000 --- a/examples/01_bravais_lattice/hexagonal_MoS2/INPUT +++ /dev/null @@ -1,16 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -calculation scf -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 20 -smearing_sigma 0.002 -basis_type pw -latname hexagonal - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/01_bravais_lattice/so_SnTe/INPUT b/examples/01_bravais_lattice/so_SnTe/INPUT deleted file mode 100644 index a50cd7c4d0..0000000000 --- a/examples/01_bravais_lattice/so_SnTe/INPUT +++ /dev/null @@ -1,13 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -calculation scf -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-08 -scf_nmax 100 -basis_type pw -latname so - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/02_scf/01_pw_Si2/INPUT b/examples/02_scf/01_pw_Si2/INPUT new file mode 100644 index 0000000000..27828024fa --- /dev/null +++ b/examples/02_scf/01_pw_Si2/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +symmetry 1 +#Parameters (Accuracy) +basis_type pw +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-7 +scf_nmax 100 +device cpu +ks_solver dav_subspace +precision double + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/02_scf/lcao_Cu/KPT b/examples/02_scf/01_pw_Si2/KPT similarity index 100% rename from examples/02_scf/lcao_Cu/KPT rename to examples/02_scf/01_pw_Si2/KPT diff --git a/examples/02_scf/pw_Si2/STRU b/examples/02_scf/01_pw_Si2/STRU similarity index 100% rename from examples/02_scf/pw_Si2/STRU rename to examples/02_scf/01_pw_Si2/STRU diff --git a/examples/02_scf/lcao_Cu/run.sh b/examples/02_scf/01_pw_Si2/run.sh similarity index 100% rename from examples/02_scf/lcao_Cu/run.sh rename to examples/02_scf/01_pw_Si2/run.sh diff --git a/examples/02_scf/02_lcao_Si2/INPUT b/examples/02_scf/02_lcao_Si2/INPUT new file mode 100644 index 0000000000..cf01cd00bf --- /dev/null +++ b/examples/02_scf/02_lcao_Si2/INPUT @@ -0,0 +1,17 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 100 +scf_thr 1e-6 +basis_type lcao + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/02_scf/lcao_Si2/KPT b/examples/02_scf/02_lcao_Si2/KPT similarity index 100% rename from examples/02_scf/lcao_Si2/KPT rename to examples/02_scf/02_lcao_Si2/KPT diff --git a/examples/02_scf/lcao_Si2/STRU b/examples/02_scf/02_lcao_Si2/STRU similarity index 100% rename from examples/02_scf/lcao_Si2/STRU rename to examples/02_scf/02_lcao_Si2/STRU diff --git a/examples/02_scf/lcao_Si2/run.sh b/examples/02_scf/02_lcao_Si2/run.sh similarity index 100% rename from examples/02_scf/lcao_Si2/run.sh rename to examples/02_scf/02_lcao_Si2/run.sh diff --git a/examples/02_scf/03_lcao_Cu/INPUT b/examples/02_scf/03_lcao_Cu/INPUT new file mode 100644 index 0000000000..9ebfdedfcc --- /dev/null +++ b/examples/02_scf/03_lcao_Cu/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +basis_type lcao +gamma_only 0 + +#Parameters (Accuracy) +nbands 10 +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-8 +scf_nmax 100 + +smearing_method gaussian +smearing_sigma 0.015 + +mixing_type broyden +mixing_beta 0.4 + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/02_scf/lcao_ZnO/KPT b/examples/02_scf/03_lcao_Cu/KPT similarity index 100% rename from examples/02_scf/lcao_ZnO/KPT rename to examples/02_scf/03_lcao_Cu/KPT diff --git a/examples/02_scf/lcao_Cu/STRU b/examples/02_scf/03_lcao_Cu/STRU similarity index 78% rename from examples/02_scf/lcao_Cu/STRU rename to examples/02_scf/03_lcao_Cu/STRU index 430d5a4675..7525e0655e 100644 --- a/examples/02_scf/lcao_Cu/STRU +++ b/examples/02_scf/03_lcao_Cu/STRU @@ -1,8 +1,8 @@ ATOMIC_SPECIES -Cu 1.000 ./Cu.LDA.UPF +Cu 1.000 Cu.LDA.UPF NUMERICAL_ORBITAL -./Cu_lda_7.0au_100Ry_2s2p2d +Cu_lda_7.0au_100Ry_2s2p2d LATTICE_CONSTANT 6.91640 diff --git a/examples/02_scf/lcao_ZnO/run.sh b/examples/02_scf/03_lcao_Cu/run.sh similarity index 100% rename from examples/02_scf/lcao_ZnO/run.sh rename to examples/02_scf/03_lcao_Cu/run.sh diff --git a/examples/02_scf/04_lcao_ZnO/INPUT b/examples/02_scf/04_lcao_ZnO/INPUT new file mode 100644 index 0000000000..c827457e48 --- /dev/null +++ b/examples/02_scf/04_lcao_ZnO/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +basis_type lcao +gamma_only 0 +symmetry 1 + +#Parameters (Accuracy) +nbands 24 +calculation scf +ecutwfc 120 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-8 +scf_nmax 100 + +smearing_method gaussian +smearing_sigma 0.015 + +mixing_type broyden +mixing_beta 0.4 + + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/02_scf/pw_Si2/KPT b/examples/02_scf/04_lcao_ZnO/KPT similarity index 100% rename from examples/02_scf/pw_Si2/KPT rename to examples/02_scf/04_lcao_ZnO/KPT diff --git a/examples/02_scf/lcao_ZnO/STRU b/examples/02_scf/04_lcao_ZnO/STRU similarity index 100% rename from examples/02_scf/lcao_ZnO/STRU rename to examples/02_scf/04_lcao_ZnO/STRU diff --git a/examples/02_scf/pw_Si2/run.sh b/examples/02_scf/04_lcao_ZnO/run.sh similarity index 100% rename from examples/02_scf/pw_Si2/run.sh rename to examples/02_scf/04_lcao_ZnO/run.sh diff --git a/examples/02_scf/lcao_Cu/INPUT b/examples/02_scf/lcao_Cu/INPUT deleted file mode 100644 index be96f0d9cb..0000000000 --- a/examples/02_scf/lcao_Cu/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -nbands 10 - -calculation scf -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-8 -scf_nmax 100 - -smearing_method gaussian -smearing_sigma 0.015 - -mixing_type broyden -mixing_beta 0.4 - -basis_type lcao -gamma_only 0 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/02_scf/lcao_Si2/INPUT b/examples/02_scf/lcao_Si2/INPUT deleted file mode 100644 index 595aec4f47..0000000000 --- a/examples/02_scf/lcao_Si2/INPUT +++ /dev/null @@ -1,14 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 100 -scf_thr 1e-6 -basis_type lcao - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/02_scf/lcao_ZnO/INPUT b/examples/02_scf/lcao_ZnO/INPUT deleted file mode 100644 index 60422b93aa..0000000000 --- a/examples/02_scf/lcao_ZnO/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -nbands 24 - -calculation scf -ecutwfc 120 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-8 -scf_nmax 100 - -smearing_method gaussian -smearing_sigma 0.015 - -mixing_type broyden -mixing_beta 0.4 - -basis_type lcao -gamma_only 0 -symmetry 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/02_scf/pw_Si2/INPUT b/examples/02_scf/pw_Si2/INPUT deleted file mode 100644 index 9ee456d595..0000000000 --- a/examples/02_scf/pw_Si2/INPUT +++ /dev/null @@ -1,17 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -symmetry 1 -#Parameters (Accuracy) -basis_type pw -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-7 -scf_nmax 100 -device cpu -ks_solver dav_subspace -precision double - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/03_spin_polarized/01_H_atom/INPUT b/examples/03_spin_polarized/01_H_atom/INPUT new file mode 100644 index 0000000000..18a2794e88 --- /dev/null +++ b/examples/03_spin_polarized/01_H_atom/INPUT @@ -0,0 +1,64 @@ +INPUT_PARAMETERS RUNNING ABACUS-DFT + +#Parameters (1.General) +suffix ABACUS # suffix of OUTPUT DIR +nspin 2 # 1/2/4 4 for SOC +symmetry 0 # 0/1 1 for open, default + +# symmetry_autoclose 1 # if symmetry error: set symmetry to 0 +# symmetry_prec 1e-5 # default +# device cpu # only PW is supported by GPU + +esolver_type ksdft # ksdft, ofdft, sdft, tddft, lj, dp +ks_solver genelpa # default for ksdft-lcao +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +# dft_functional pbe # same as upf file, can be lda/pbe/scan/hf/pbe0/hse + +#Parameters (2.Iteration) +calculation scf # scf relax cell-relax md +ecutwfc 60 # Rydberg, with pseudopot, lcao use pw for inner part ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-7 # drho, Rydberg +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao # lcao or pw +gamma_only 1 # 0/1, replace KPT + +# kspacing 0.25 # replace KPT ### Abacus will generate/overwrite a KPT file when kspacing is used. + +#Parameters (4.Smearing) +smearing_method gauss # mp/gau/fd/fixed, mp for metal gau for semicon +smearing_sigma 0.001 # Rydberg, 0.002 for mp 0.001 for gau + +#Parameters (5.Mixing) +mixing_type broyden # pulay/broyden + +# default mixing setting is recommended +mixing_beta 0.4 # for metal: 0.05-0.4, 0 - 0.1 for difficult +mixing_beta_mag 0.4 +mixing_gg0 0.0 # only for transition metal +mixing_gg0_mag 0.0 + +#Parameters (6.Calculation) +# init_chg atomic # file +# init_wfc file + +cal_force 1 +cal_stress 1 +out_stru 1 # print STRU in OUT +out_chg 0 # print CHG or not +out_mul 1 # print Mulliken charge and mag of atom in mulliken.txt +# out_wfc_lcao 1 +# out_interval 1 +# restart setting +# restart_save auto # false, auto, other +# restart_load false + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/35_pexsi/scf_Si64/KPT b/examples/03_spin_polarized/01_H_atom/KPT similarity index 99% rename from examples/35_pexsi/scf_Si64/KPT rename to examples/03_spin_polarized/01_H_atom/KPT index da8500ebdb..8c610a2e74 100644 --- a/examples/35_pexsi/scf_Si64/KPT +++ b/examples/03_spin_polarized/01_H_atom/KPT @@ -2,4 +2,5 @@ K_POINTS 0 Gamma 1 1 1 0 0 0 + ###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 diff --git a/examples/03_spin_polarized/ATOM/STRU b/examples/03_spin_polarized/01_H_atom/STRU similarity index 100% rename from examples/03_spin_polarized/ATOM/STRU rename to examples/03_spin_polarized/01_H_atom/STRU diff --git a/examples/03_spin_polarized/ATOM/reference/running_scf.log.ref b/examples/03_spin_polarized/01_H_atom/reference/running_scf.log.ref similarity index 100% rename from examples/03_spin_polarized/ATOM/reference/running_scf.log.ref rename to examples/03_spin_polarized/01_H_atom/reference/running_scf.log.ref diff --git a/examples/03_spin_polarized/ATOM/reference/scf.output.ref b/examples/03_spin_polarized/01_H_atom/reference/scf.output.ref similarity index 100% rename from examples/03_spin_polarized/ATOM/reference/scf.output.ref rename to examples/03_spin_polarized/01_H_atom/reference/scf.output.ref diff --git a/examples/03_spin_polarized/ATOM/run.sh b/examples/03_spin_polarized/01_H_atom/run.sh similarity index 100% rename from examples/03_spin_polarized/ATOM/run.sh rename to examples/03_spin_polarized/01_H_atom/run.sh diff --git a/examples/03_spin_polarized/02_Fe_FM/INPUT b/examples/03_spin_polarized/02_Fe_FM/INPUT new file mode 100644 index 0000000000..5e74117cc4 --- /dev/null +++ b/examples/03_spin_polarized/02_Fe_FM/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +basis_type lcao +symmetry 0 + +#Parameters (2.Accuracy) +calculation scf # scf relax cell-relax md +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +nspin 2 +out_mul true + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/03_spin_polarized/AFM/KPT b/examples/03_spin_polarized/02_Fe_FM/KPT similarity index 100% rename from examples/03_spin_polarized/AFM/KPT rename to examples/03_spin_polarized/02_Fe_FM/KPT diff --git a/examples/03_spin_polarized/FM/STRU b/examples/03_spin_polarized/02_Fe_FM/STRU similarity index 100% rename from examples/03_spin_polarized/FM/STRU rename to examples/03_spin_polarized/02_Fe_FM/STRU diff --git a/examples/03_spin_polarized/FM/reference/mulliken.txt.ref b/examples/03_spin_polarized/02_Fe_FM/reference/mulliken.txt.ref similarity index 100% rename from examples/03_spin_polarized/FM/reference/mulliken.txt.ref rename to examples/03_spin_polarized/02_Fe_FM/reference/mulliken.txt.ref diff --git a/examples/03_spin_polarized/FM/reference/running_scf.log.ref b/examples/03_spin_polarized/02_Fe_FM/reference/running_scf.log.ref similarity index 100% rename from examples/03_spin_polarized/FM/reference/running_scf.log.ref rename to examples/03_spin_polarized/02_Fe_FM/reference/running_scf.log.ref diff --git a/examples/03_spin_polarized/FM/reference/scf.output.ref b/examples/03_spin_polarized/02_Fe_FM/reference/scf.output.ref similarity index 100% rename from examples/03_spin_polarized/FM/reference/scf.output.ref rename to examples/03_spin_polarized/02_Fe_FM/reference/scf.output.ref diff --git a/examples/03_spin_polarized/AFM/run.sh b/examples/03_spin_polarized/02_Fe_FM/run.sh similarity index 100% rename from examples/03_spin_polarized/AFM/run.sh rename to examples/03_spin_polarized/02_Fe_FM/run.sh diff --git a/examples/03_spin_polarized/03_Fe_AFM/INPUT b/examples/03_spin_polarized/03_Fe_AFM/INPUT new file mode 100644 index 0000000000..ae07e697e0 --- /dev/null +++ b/examples/03_spin_polarized/03_Fe_AFM/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +basis_type lcao +symmetry 0 + +#Parameters (2.Accuracy) +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa +nspin 2 +out_mul true + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/03_spin_polarized/FM/KPT b/examples/03_spin_polarized/03_Fe_AFM/KPT similarity index 100% rename from examples/03_spin_polarized/FM/KPT rename to examples/03_spin_polarized/03_Fe_AFM/KPT diff --git a/examples/03_spin_polarized/AFM/STRU b/examples/03_spin_polarized/03_Fe_AFM/STRU similarity index 100% rename from examples/03_spin_polarized/AFM/STRU rename to examples/03_spin_polarized/03_Fe_AFM/STRU diff --git a/examples/03_spin_polarized/AFM/reference/mulliken.txt.ref b/examples/03_spin_polarized/03_Fe_AFM/reference/mulliken.txt.ref similarity index 100% rename from examples/03_spin_polarized/AFM/reference/mulliken.txt.ref rename to examples/03_spin_polarized/03_Fe_AFM/reference/mulliken.txt.ref diff --git a/examples/03_spin_polarized/AFM/reference/running_scf.log.ref b/examples/03_spin_polarized/03_Fe_AFM/reference/running_scf.log.ref similarity index 100% rename from examples/03_spin_polarized/AFM/reference/running_scf.log.ref rename to examples/03_spin_polarized/03_Fe_AFM/reference/running_scf.log.ref diff --git a/examples/03_spin_polarized/AFM/reference/scf.output.ref b/examples/03_spin_polarized/03_Fe_AFM/reference/scf.output.ref similarity index 100% rename from examples/03_spin_polarized/AFM/reference/scf.output.ref rename to examples/03_spin_polarized/03_Fe_AFM/reference/scf.output.ref diff --git a/examples/03_spin_polarized/FM/run.sh b/examples/03_spin_polarized/03_Fe_AFM/run.sh similarity index 100% rename from examples/03_spin_polarized/FM/run.sh rename to examples/03_spin_polarized/03_Fe_AFM/run.sh diff --git a/examples/03_spin_polarized/AFM/INPUT b/examples/03_spin_polarized/AFM/INPUT deleted file mode 100644 index 1eb2d8d3f4..0000000000 --- a/examples/03_spin_polarized/AFM/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -suffix ABACUS -calculation scf -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-5 -scf_nmax 200 -out_chg 0 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 10 -mixing_beta 0.1 -ks_solver genelpa -basis_type lcao -symmetry 0 -nspin 2 -out_mul true - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/03_spin_polarized/ATOM/INPUT b/examples/03_spin_polarized/ATOM/INPUT deleted file mode 100644 index 108f21d13e..0000000000 --- a/examples/03_spin_polarized/ATOM/INPUT +++ /dev/null @@ -1,59 +0,0 @@ -INPUT_PARAMETERS RUNNING ABACUS-DFT - -#Parameters (1.General) -suffix ABACUS # suffix of OUTPUT DIR -# ntype 1 # number of element -nspin 2 # 1/2/4 4 for SOC -symmetry 0 # 0/1 1 for open, default -# symmetry_autoclose 1 # if symmetry error: set symmetry to 0 -# symmetry_prec 1e-5 # default -# device cpu # only PW is supported by GPU -esolver_type ksdft # ksdft, ofdft, sdft, tddft, lj, dp -# dft_functional pbe # same as upf file, can be lda/pbe/scan/hf/pbe0/hse -ks_solver genelpa # default for ksdft-lcao -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -calculation scf # scf relax cell-relax md -ecutwfc 60 # Rydberg, with pseudopot, lcao use pw for inner part ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-7 # drho, Rydberg -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao # lcao or pw -# kspacing 0.25 # replace KPT ### Abacus will generate/overwrite a KPT file when kspacing is used. -gamma_only 1 # 0/1, replace KPT - -#Parameters (4.Smearing) -smearing_method gauss # mp/gau/fd/fixed, mp for metal gau for semicon -smearing_sigma 0.001 # Rydberg, 0.002 for mp 0.001 for gau - -#Parameters (5.Mixing) -mixing_type broyden # pulay/broyden -# default mixing setting is recommended -mixing_beta 0.4 # for metal: 0.05-0.4, 0 - 0.1 for difficult -mixing_beta_mag 0.4 -mixing_gg0 0.0 # only for transition metal -mixing_gg0_mag 0.0 - -#Parameters (6.Calculation) -# init setting -# init_chg atomic # file -# init_wfc file -# calculation setting -cal_force 1 -cal_stress 1 -out_stru 1 # print STRU in OUT -out_chg 0 # print CHG or not -out_mul 1 # print Mulliken charge and mag of atom in mulliken.txt -# out_wfc_lcao 1 -# out_interval 1 -# restart setting -# restart_save auto # false, auto, other -# restart_load false - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/03_spin_polarized/FM/INPUT b/examples/03_spin_polarized/FM/INPUT deleted file mode 100644 index 1eb2d8d3f4..0000000000 --- a/examples/03_spin_polarized/FM/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -suffix ABACUS -calculation scf -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-5 -scf_nmax 200 -out_chg 0 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 10 -mixing_beta 0.1 -ks_solver genelpa -basis_type lcao -symmetry 0 -nspin 2 -out_mul true - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/04_noncollinear/01_Fe_noncollinear/INPUT b/examples/04_noncollinear/01_Fe_noncollinear/INPUT new file mode 100644 index 0000000000..4ec4b2e088 --- /dev/null +++ b/examples/04_noncollinear/01_Fe_noncollinear/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +suffix ABACUS +calculation scf +basis_type lcao +symmetry 0 +noncolin true +nspin 4 +lspinorb true +out_mul true + +#Parameters (2.Accuracy) +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-5 +scf_nmax 200 +out_chg 0 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 10 +mixing_beta 0.1 +ks_solver genelpa + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/04_noncollinear/BCC_Fe_NC_ground_state/KPT b/examples/04_noncollinear/01_Fe_noncollinear/KPT similarity index 100% rename from examples/04_noncollinear/BCC_Fe_NC_ground_state/KPT rename to examples/04_noncollinear/01_Fe_noncollinear/KPT diff --git a/examples/04_noncollinear/BCC_Fe_NC_ground_state/STRU b/examples/04_noncollinear/01_Fe_noncollinear/STRU similarity index 100% rename from examples/04_noncollinear/BCC_Fe_NC_ground_state/STRU rename to examples/04_noncollinear/01_Fe_noncollinear/STRU diff --git a/examples/04_noncollinear/BCC_Fe_NC_ground_state/reference/mulliken.txt.ref b/examples/04_noncollinear/01_Fe_noncollinear/reference/mulliken.txt.ref similarity index 100% rename from examples/04_noncollinear/BCC_Fe_NC_ground_state/reference/mulliken.txt.ref rename to examples/04_noncollinear/01_Fe_noncollinear/reference/mulliken.txt.ref diff --git a/examples/04_noncollinear/BCC_Fe_NC_ground_state/reference/scf.output.ref b/examples/04_noncollinear/01_Fe_noncollinear/reference/scf.output.ref similarity index 100% rename from examples/04_noncollinear/BCC_Fe_NC_ground_state/reference/scf.output.ref rename to examples/04_noncollinear/01_Fe_noncollinear/reference/scf.output.ref diff --git a/examples/04_noncollinear/BCC_Fe_NC_ground_state/run.sh b/examples/04_noncollinear/01_Fe_noncollinear/run.sh similarity index 100% rename from examples/04_noncollinear/BCC_Fe_NC_ground_state/run.sh rename to examples/04_noncollinear/01_Fe_noncollinear/run.sh diff --git a/examples/04_noncollinear/BCC_Fe_NC_ground_state/INPUT b/examples/04_noncollinear/BCC_Fe_NC_ground_state/INPUT deleted file mode 100644 index 1378743203..0000000000 --- a/examples/04_noncollinear/BCC_Fe_NC_ground_state/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -suffix ABACUS -calculation scf -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-5 -scf_nmax 200 -out_chg 0 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 10 -mixing_beta 0.1 -ks_solver genelpa -basis_type lcao -symmetry 0 -noncolin true -nspin 4 -lspinorb true -out_mul true - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/05_soc/pw_GaAs/INPUT-nscf b/examples/05_soc/01_pw_GaAs/INPUT-nscf similarity index 95% rename from examples/05_soc/pw_GaAs/INPUT-nscf rename to examples/05_soc/01_pw_GaAs/INPUT-nscf index fd40ffb339..8c2fddadc0 100644 --- a/examples/05_soc/pw_GaAs/INPUT-nscf +++ b/examples/05_soc/01_pw_GaAs/INPUT-nscf @@ -1,7 +1,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB -ntype 2 nbands 35 calculation nscf symmetry 0 diff --git a/examples/05_soc/pw_GaAs/INPUT-scf b/examples/05_soc/01_pw_GaAs/INPUT-scf similarity index 95% rename from examples/05_soc/pw_GaAs/INPUT-scf rename to examples/05_soc/01_pw_GaAs/INPUT-scf index 08bd4eefe1..1fe5227225 100644 --- a/examples/05_soc/pw_GaAs/INPUT-scf +++ b/examples/05_soc/01_pw_GaAs/INPUT-scf @@ -1,7 +1,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB -ntype 2 nbands 35 gamma_only 0 calculation scf diff --git a/examples/05_soc/pw_GaAs/KPT-nscf b/examples/05_soc/01_pw_GaAs/KPT-nscf similarity index 100% rename from examples/05_soc/pw_GaAs/KPT-nscf rename to examples/05_soc/01_pw_GaAs/KPT-nscf diff --git a/examples/05_soc/pw_GaAs/KPT-scf b/examples/05_soc/01_pw_GaAs/KPT-scf similarity index 100% rename from examples/05_soc/pw_GaAs/KPT-scf rename to examples/05_soc/01_pw_GaAs/KPT-scf diff --git a/examples/05_soc/pw_GaAs/STRU b/examples/05_soc/01_pw_GaAs/STRU similarity index 100% rename from examples/05_soc/pw_GaAs/STRU rename to examples/05_soc/01_pw_GaAs/STRU diff --git a/examples/05_soc/pw_GaAs/run.sh b/examples/05_soc/01_pw_GaAs/run.sh similarity index 100% rename from examples/05_soc/pw_GaAs/run.sh rename to examples/05_soc/01_pw_GaAs/run.sh diff --git a/examples/05_soc/README b/examples/05_soc/README new file mode 100644 index 0000000000..5a689c0b46 --- /dev/null +++ b/examples/05_soc/README @@ -0,0 +1,35 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +This example shows how to perform spin-orbit coupling (SOC) calculations in ABACUS. + +01_pw_GaAs: calculates the electronic structure of GaAs with spin-orbit coupling using plane wave basis + +## Calculation Steps + +### 1. Self-consistent Field (SCF) Calculation +- **Purpose**: Converge the charge density with spin-orbit coupling enabled +- **Input files**: + - `INPUT-scf`: Contains parameters for SCF calculation, including `lspinorb=1` and `nspin=4` to enable SOC + - `KPT-scf`: Uses a 4x4x4 Gamma-point grid for efficient convergence +- **Output**: Converged charge density stored in `OUT.ABACUS/CHG` and `OUT.ABACUS/CHG.gamma` + +### 2. Non-self-consistent Field (NSCF) Calculation +- **Purpose**: Calculate band structure using the converged charge density from SCF +- **Input files**: + - `INPUT-nscf`: Same SOC settings as SCF calculation + - `KPT-nscf`: Uses a line-mode k-point path with 5 high-symmetry points for band structure calculation +- **Output**: Band structure data in `OUT.ABACUS/BANDS_*.dat` + +### 3. Execution +The `run.sh` script automates the calculation process: +1. Copies `INPUT-scf` and `KPT-scf` to `INPUT` and `KPT` +2. Runs SCF calculation +3. Copies `INPUT-nscf` and `KPT-nscf` to `INPUT` and `KPT` +4. Runs NSCF calculation +5. Verifies successful completion of both calculations + +Please also note that the provided examples are only shown for the functionality of the spin-orbit coupling method. Further careful convergence of parameters (such as ecut, size of KPT, smearing method, etc.) should be tested before running the provided examples in research. diff --git a/examples/06_smearing/lcao_fe/INPUT_1 b/examples/06_smearing/01_lcao_Fe/INPUT_1 similarity index 63% rename from examples/06_smearing/lcao_fe/INPUT_1 rename to examples/06_smearing/01_lcao_Fe/INPUT_1 index fcf174286f..6bd60660ed 100644 --- a/examples/06_smearing/lcao_fe/INPUT_1 +++ b/examples/06_smearing/01_lcao_Fe/INPUT_1 @@ -1,12 +1,11 @@ INPUT_PARAMETERS suffix autotest -ntype 2 calculation scf ecutwfc 20 -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 smearing_method gaussian smearing_sigma 0.02 @@ -18,5 +17,5 @@ ks_solver genelpa basis_type lcao gamma_only 1 nspin 2 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB diff --git a/examples/06_smearing/lcao_fe/INPUT_2 b/examples/06_smearing/01_lcao_Fe/INPUT_2 similarity index 60% rename from examples/06_smearing/lcao_fe/INPUT_2 rename to examples/06_smearing/01_lcao_Fe/INPUT_2 index f4314410d6..08d1aebb25 100644 --- a/examples/06_smearing/lcao_fe/INPUT_2 +++ b/examples/06_smearing/01_lcao_Fe/INPUT_2 @@ -1,12 +1,11 @@ INPUT_PARAMETERS suffix autotest -ntype 2 calculation scf ecutwfc 20 -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 smearing_method fixed @@ -17,5 +16,5 @@ ks_solver genelpa basis_type lcao gamma_only 1 nspin 2 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB diff --git a/examples/06_smearing/lcao_fe/KPT b/examples/06_smearing/01_lcao_Fe/KPT similarity index 100% rename from examples/06_smearing/lcao_fe/KPT rename to examples/06_smearing/01_lcao_Fe/KPT diff --git a/examples/06_smearing/lcao_fe/STRU b/examples/06_smearing/01_lcao_Fe/STRU similarity index 100% rename from examples/06_smearing/lcao_fe/STRU rename to examples/06_smearing/01_lcao_Fe/STRU diff --git a/examples/06_smearing/lcao_fe/result.ref b/examples/06_smearing/01_lcao_Fe/result.ref similarity index 100% rename from examples/06_smearing/lcao_fe/result.ref rename to examples/06_smearing/01_lcao_Fe/result.ref diff --git a/examples/06_smearing/lcao_fe/run.sh b/examples/06_smearing/01_lcao_Fe/run.sh similarity index 100% rename from examples/06_smearing/lcao_fe/run.sh rename to examples/06_smearing/01_lcao_Fe/run.sh diff --git a/examples/07_charge_mixing/01_pw_Al/INPUT_1 b/examples/07_charge_mixing/01_pw_Al/INPUT_1 new file mode 100644 index 0000000000..8b2ec658ab --- /dev/null +++ b/examples/07_charge_mixing/01_pw_Al/INPUT_1 @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation scf +nbands 8 +symmetry 1 +pseudo_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw +latname fcc + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 diff --git a/examples/07_charge_mixing/01_pw_Al/INPUT_2 b/examples/07_charge_mixing/01_pw_Al/INPUT_2 new file mode 100644 index 0000000000..df805a7ac2 --- /dev/null +++ b/examples/07_charge_mixing/01_pw_Al/INPUT_2 @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation scf +nbands 8 +symmetry 1 +pseudo_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw +latname fcc + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 diff --git a/examples/07_charge_mixing/01_pw_Al/INPUT_3 b/examples/07_charge_mixing/01_pw_Al/INPUT_3 new file mode 100644 index 0000000000..da63128a1e --- /dev/null +++ b/examples/07_charge_mixing/01_pw_Al/INPUT_3 @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation scf +nbands 8 +symmetry 1 +pseudo_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw +latname fcc + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.2 diff --git a/examples/07_charge_mixing/01_pw_Al/INPUT_4 b/examples/07_charge_mixing/01_pw_Al/INPUT_4 new file mode 100644 index 0000000000..e1e709972d --- /dev/null +++ b/examples/07_charge_mixing/01_pw_Al/INPUT_4 @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation scf +nbands 8 +symmetry 1 +pseudo_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw +latname fcc + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.2 diff --git a/examples/07_charge_mixing/pw_Al/KPT b/examples/07_charge_mixing/01_pw_Al/KPT similarity index 100% rename from examples/07_charge_mixing/pw_Al/KPT rename to examples/07_charge_mixing/01_pw_Al/KPT diff --git a/examples/07_charge_mixing/pw_Al/README b/examples/07_charge_mixing/01_pw_Al/README similarity index 100% rename from examples/07_charge_mixing/pw_Al/README rename to examples/07_charge_mixing/01_pw_Al/README diff --git a/examples/07_charge_mixing/pw_Al/STRU b/examples/07_charge_mixing/01_pw_Al/STRU similarity index 100% rename from examples/07_charge_mixing/pw_Al/STRU rename to examples/07_charge_mixing/01_pw_Al/STRU diff --git a/examples/07_charge_mixing/pw_Al/run.sh b/examples/07_charge_mixing/01_pw_Al/run.sh similarity index 100% rename from examples/07_charge_mixing/pw_Al/run.sh rename to examples/07_charge_mixing/01_pw_Al/run.sh diff --git a/examples/07_charge_mixing/pw_Al/INPUT_1 b/examples/07_charge_mixing/pw_Al/INPUT_1 deleted file mode 100644 index e6948715d5..0000000000 --- a/examples/07_charge_mixing/pw_Al/INPUT_1 +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -calculation scf -ntype 1 -nbands 8 -symmetry 1 -pseudo_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type pw -latname fcc - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 diff --git a/examples/07_charge_mixing/pw_Al/INPUT_2 b/examples/07_charge_mixing/pw_Al/INPUT_2 deleted file mode 100644 index 357253246d..0000000000 --- a/examples/07_charge_mixing/pw_Al/INPUT_2 +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -calculation scf -ntype 1 -nbands 8 -symmetry 1 -pseudo_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type pw -latname fcc - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 diff --git a/examples/07_charge_mixing/pw_Al/INPUT_3 b/examples/07_charge_mixing/pw_Al/INPUT_3 deleted file mode 100644 index 21145210ca..0000000000 --- a/examples/07_charge_mixing/pw_Al/INPUT_3 +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -calculation scf -ntype 1 -nbands 8 -symmetry 1 -pseudo_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type pw -latname fcc - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.2 diff --git a/examples/07_charge_mixing/pw_Al/INPUT_4 b/examples/07_charge_mixing/pw_Al/INPUT_4 deleted file mode 100644 index 11cdf41975..0000000000 --- a/examples/07_charge_mixing/pw_Al/INPUT_4 +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -calculation scf -ntype 1 -nbands 8 -symmetry 1 -pseudo_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type pw -latname fcc - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.2 diff --git a/examples/08_charge_density/01_pw_Al_nspin1/INPUT b/examples/08_charge_density/01_pw_Al_nspin1/INPUT new file mode 100644 index 0000000000..c35cdf1f99 --- /dev/null +++ b/examples/08_charge_density/01_pw_Al_nspin1/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +calculation scf +symmetry 0 +#Parameters (Methods) +basis_type pw +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-8 // about iteration +scf_nmax 100 +smearing_method gauss +smearing_sigma 0.01 +#Parameters (File) +out_chg 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/08_charge_density/lcao_nspin1_Si2/KPT b/examples/08_charge_density/01_pw_Al_nspin1/KPT similarity index 100% rename from examples/08_charge_density/lcao_nspin1_Si2/KPT rename to examples/08_charge_density/01_pw_Al_nspin1/KPT diff --git a/examples/08_charge_density/pw_nspin1_Al/STRU b/examples/08_charge_density/01_pw_Al_nspin1/STRU similarity index 100% rename from examples/08_charge_density/pw_nspin1_Al/STRU rename to examples/08_charge_density/01_pw_Al_nspin1/STRU diff --git a/examples/08_charge_density/lcao_nspin1_Si2/run.sh b/examples/08_charge_density/01_pw_Al_nspin1/run.sh similarity index 100% rename from examples/08_charge_density/lcao_nspin1_Si2/run.sh rename to examples/08_charge_density/01_pw_Al_nspin1/run.sh diff --git a/examples/08_charge_density/02_lcao_Si2_nspin1/INPUT b/examples/08_charge_density/02_lcao_Si2_nspin1/INPUT new file mode 100644 index 0000000000..4d37d8a64a --- /dev/null +++ b/examples/08_charge_density/02_lcao_Si2_nspin1/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 8 +#Parameters (Methods) +basis_type lcao +symmetry 0 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-7 // about iteration +scf_nmax 100 +#Parameters (File) +out_chg 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/08_charge_density/pw_nspin1_Al/KPT b/examples/08_charge_density/02_lcao_Si2_nspin1/KPT similarity index 100% rename from examples/08_charge_density/pw_nspin1_Al/KPT rename to examples/08_charge_density/02_lcao_Si2_nspin1/KPT diff --git a/examples/08_charge_density/lcao_nspin1_Si2/STRU b/examples/08_charge_density/02_lcao_Si2_nspin1/STRU similarity index 100% rename from examples/08_charge_density/lcao_nspin1_Si2/STRU rename to examples/08_charge_density/02_lcao_Si2_nspin1/STRU diff --git a/examples/08_charge_density/pw_nspin1_Al/run.sh b/examples/08_charge_density/02_lcao_Si2_nspin1/run.sh similarity index 100% rename from examples/08_charge_density/pw_nspin1_Al/run.sh rename to examples/08_charge_density/02_lcao_Si2_nspin1/run.sh diff --git a/examples/08_charge_density/03_pw_Fe_nspin2/INPUT b/examples/08_charge_density/03_pw_Fe_nspin2/INPUT new file mode 100644 index 0000000000..4a38920b3e --- /dev/null +++ b/examples/08_charge_density/03_pw_Fe_nspin2/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +symmetry 1 +basis_type pw +calculation scf + +#Parameters (Accuracy) +nspin 2 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 1 + +ks_solver cg + +smearing_method gaussian +smearing_sigma 0.015 + +mixing_type broyden +mixing_beta 0.5 + + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/08_charge_density/pw_nspin2_Fe/KPT b/examples/08_charge_density/03_pw_Fe_nspin2/KPT similarity index 100% rename from examples/08_charge_density/pw_nspin2_Fe/KPT rename to examples/08_charge_density/03_pw_Fe_nspin2/KPT diff --git a/examples/08_charge_density/pw_nspin2_Fe/STRU b/examples/08_charge_density/03_pw_Fe_nspin2/STRU similarity index 100% rename from examples/08_charge_density/pw_nspin2_Fe/STRU rename to examples/08_charge_density/03_pw_Fe_nspin2/STRU diff --git a/examples/08_charge_density/pw_nspin2_Fe/run.sh b/examples/08_charge_density/03_pw_Fe_nspin2/run.sh similarity index 100% rename from examples/08_charge_density/pw_nspin2_Fe/run.sh rename to examples/08_charge_density/03_pw_Fe_nspin2/run.sh diff --git a/examples/08_charge_density/lcao_nspin1_Si2/INPUT b/examples/08_charge_density/lcao_nspin1_Si2/INPUT deleted file mode 100644 index 6a5e071c1a..0000000000 --- a/examples/08_charge_density/lcao_nspin1_Si2/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 8 -#Parameters (Methods) -basis_type lcao -symmetry 0 -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-7 // about iteration -scf_nmax 100 -#Parameters (File) -out_chg 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/08_charge_density/pw_nspin1_Al/INPUT b/examples/08_charge_density/pw_nspin1_Al/INPUT deleted file mode 100644 index 5e39315e4b..0000000000 --- a/examples/08_charge_density/pw_nspin1_Al/INPUT +++ /dev/null @@ -1,19 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -calculation scf -symmetry 0 -#Parameters (Methods) -basis_type pw -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-8 // about iteration -scf_nmax 100 -smearing_method gauss -smearing_sigma 0.01 -#Parameters (File) -out_chg 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/08_charge_density/pw_nspin2_Fe/INPUT b/examples/08_charge_density/pw_nspin2_Fe/INPUT deleted file mode 100644 index d86ad00682..0000000000 --- a/examples/08_charge_density/pw_nspin2_Fe/INPUT +++ /dev/null @@ -1,25 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -symmetry 1 - -calculation scf -nspin 2 -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 1 - -basis_type pw -ks_solver cg - -smearing_method gaussian -smearing_sigma 0.015 - -mixing_type broyden -mixing_beta 0.5 - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/09_density_matrix/01_lcao_Si2_nspin1/INPUT b/examples/09_density_matrix/01_lcao_Si2_nspin1/INPUT new file mode 100644 index 0000000000..31db8cfb93 --- /dev/null +++ b/examples/09_density_matrix/01_lcao_Si2_nspin1/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 16 +#Parameters (Methods) +basis_type lcao +symmetry 0 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-7 // about iteration +scf_nmax 100 +#Parameters (File) +gamma_only 1 +out_dmk 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/09_density_matrix/lcao_nspin1_Si2/STRU b/examples/09_density_matrix/01_lcao_Si2_nspin1/STRU similarity index 100% rename from examples/09_density_matrix/lcao_nspin1_Si2/STRU rename to examples/09_density_matrix/01_lcao_Si2_nspin1/STRU diff --git a/examples/09_density_matrix/lcao_nspin1_Si2/run.sh b/examples/09_density_matrix/01_lcao_Si2_nspin1/run.sh similarity index 100% rename from examples/09_density_matrix/lcao_nspin1_Si2/run.sh rename to examples/09_density_matrix/01_lcao_Si2_nspin1/run.sh diff --git a/examples/09_density_matrix/lcao_nspin1_Si2/INPUT b/examples/09_density_matrix/lcao_nspin1_Si2/INPUT deleted file mode 100644 index e9697104ae..0000000000 --- a/examples/09_density_matrix/lcao_nspin1_Si2/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 16 -#Parameters (Methods) -basis_type lcao -symmetry 0 -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-7 // about iteration -scf_nmax 100 -#Parameters (File) -gamma_only 1 -out_dmk 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/10_hs_matrix/01_out_hsr_multik/INPUT b/examples/10_hs_matrix/01_out_hsr_multik/INPUT new file mode 100644 index 0000000000..7dd0c32803 --- /dev/null +++ b/examples/10_hs_matrix/01_out_hsr_multik/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +nbands 6 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +out_mat_hs2 1 +ks_solver genelpa + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/10_hs_matrix/out_hs_multik/KPT b/examples/10_hs_matrix/01_out_hsr_multik/KPT similarity index 100% rename from examples/10_hs_matrix/out_hs_multik/KPT rename to examples/10_hs_matrix/01_out_hsr_multik/KPT diff --git a/examples/10_hs_matrix/out_hs2_multik/STRU b/examples/10_hs_matrix/01_out_hsr_multik/STRU similarity index 100% rename from examples/10_hs_matrix/out_hs2_multik/STRU rename to examples/10_hs_matrix/01_out_hsr_multik/STRU diff --git a/examples/10_hs_matrix/out_hs_multik/run.sh b/examples/10_hs_matrix/01_out_hsr_multik/run.sh similarity index 100% rename from examples/10_hs_matrix/out_hs_multik/run.sh rename to examples/10_hs_matrix/01_out_hsr_multik/run.sh diff --git a/examples/10_hs_matrix/02_out_hsr_multik/INPUT b/examples/10_hs_matrix/02_out_hsr_multik/INPUT new file mode 100644 index 0000000000..52a2186c73 --- /dev/null +++ b/examples/10_hs_matrix/02_out_hsr_multik/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +nbands 6 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +out_mat_hs2 1 +ks_solver genelpa + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/10_hs_matrix/out_hs2_multik/KPT b/examples/10_hs_matrix/02_out_hsr_multik/KPT similarity index 100% rename from examples/10_hs_matrix/out_hs2_multik/KPT rename to examples/10_hs_matrix/02_out_hsr_multik/KPT diff --git a/examples/10_hs_matrix/out_hs_multik/STRU b/examples/10_hs_matrix/02_out_hsr_multik/STRU similarity index 100% rename from examples/10_hs_matrix/out_hs_multik/STRU rename to examples/10_hs_matrix/02_out_hsr_multik/STRU diff --git a/examples/10_hs_matrix/out_hs2_multik/hrs1_nao.csr b/examples/10_hs_matrix/02_out_hsr_multik/hrs1_nao.csr similarity index 100% rename from examples/10_hs_matrix/out_hs2_multik/hrs1_nao.csr rename to examples/10_hs_matrix/02_out_hsr_multik/hrs1_nao.csr diff --git a/examples/10_hs_matrix/out_hs2_multik/run.sh b/examples/10_hs_matrix/02_out_hsr_multik/run.sh similarity index 100% rename from examples/10_hs_matrix/out_hs2_multik/run.sh rename to examples/10_hs_matrix/02_out_hsr_multik/run.sh diff --git a/examples/10_hs_matrix/out_hs2_multik/srs1_nao.csr b/examples/10_hs_matrix/02_out_hsr_multik/srs1_nao.csr similarity index 100% rename from examples/10_hs_matrix/out_hs2_multik/srs1_nao.csr rename to examples/10_hs_matrix/02_out_hsr_multik/srs1_nao.csr diff --git a/examples/10_hs_matrix/03_out_hsk_gamma/INPUT b/examples/10_hs_matrix/03_out_hsk_gamma/INPUT new file mode 100644 index 0000000000..88e5464926 --- /dev/null +++ b/examples/10_hs_matrix/03_out_hsk_gamma/INPUT @@ -0,0 +1,37 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +nbands 16 +symmetry 1 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +out_mat_hs 1 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 + +ks_solver genelpa + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/03_spin_polarized/ATOM/KPT b/examples/10_hs_matrix/03_out_hsk_gamma/KPT similarity index 100% rename from examples/03_spin_polarized/ATOM/KPT rename to examples/10_hs_matrix/03_out_hsk_gamma/KPT diff --git a/examples/10_hs_matrix/out_hs_gammaonly/README b/examples/10_hs_matrix/03_out_hsk_gamma/README similarity index 100% rename from examples/10_hs_matrix/out_hs_gammaonly/README rename to examples/10_hs_matrix/03_out_hsk_gamma/README diff --git a/examples/10_hs_matrix/out_hs_gammaonly/STRU b/examples/10_hs_matrix/03_out_hsk_gamma/STRU similarity index 100% rename from examples/10_hs_matrix/out_hs_gammaonly/STRU rename to examples/10_hs_matrix/03_out_hsk_gamma/STRU diff --git a/examples/10_hs_matrix/out_hs_gammaonly/hks1_nao.txt b/examples/10_hs_matrix/03_out_hsk_gamma/hks1_nao.txt similarity index 100% rename from examples/10_hs_matrix/out_hs_gammaonly/hks1_nao.txt rename to examples/10_hs_matrix/03_out_hsk_gamma/hks1_nao.txt diff --git a/examples/10_hs_matrix/out_hs_gammaonly/run.sh b/examples/10_hs_matrix/03_out_hsk_gamma/run.sh similarity index 100% rename from examples/10_hs_matrix/out_hs_gammaonly/run.sh rename to examples/10_hs_matrix/03_out_hsk_gamma/run.sh diff --git a/examples/10_hs_matrix/out_hs_gammaonly/sks1_nao.txt b/examples/10_hs_matrix/03_out_hsk_gamma/sks1_nao.txt similarity index 100% rename from examples/10_hs_matrix/out_hs_gammaonly/sks1_nao.txt rename to examples/10_hs_matrix/03_out_hsk_gamma/sks1_nao.txt diff --git a/examples/10_hs_matrix/04_out_hsk_multik/INPUT b/examples/10_hs_matrix/04_out_hsk_multik/INPUT new file mode 100644 index 0000000000..6971d309fa --- /dev/null +++ b/examples/10_hs_matrix/04_out_hsk_multik/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +nbands 6 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +out_mat_hs 1 +ks_solver genelpa + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/10_hs_matrix/out_s_multik/KPT b/examples/10_hs_matrix/04_out_hsk_multik/KPT similarity index 100% rename from examples/10_hs_matrix/out_s_multik/KPT rename to examples/10_hs_matrix/04_out_hsk_multik/KPT diff --git a/examples/10_hs_matrix/out_s_multik/STRU b/examples/10_hs_matrix/04_out_hsk_multik/STRU similarity index 100% rename from examples/10_hs_matrix/out_s_multik/STRU rename to examples/10_hs_matrix/04_out_hsk_multik/STRU diff --git a/examples/10_hs_matrix/out_s_multik/run.sh b/examples/10_hs_matrix/04_out_hsk_multik/run.sh similarity index 100% rename from examples/10_hs_matrix/out_s_multik/run.sh rename to examples/10_hs_matrix/04_out_hsk_multik/run.sh diff --git a/examples/10_hs_matrix/05_gets/INPUT b/examples/10_hs_matrix/05_gets/INPUT new file mode 100644 index 0000000000..950bbfd5f5 --- /dev/null +++ b/examples/10_hs_matrix/05_gets/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation get_s +nbands 6 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +#out_mat_hs 1 +ks_solver genelpa + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/17_relax/lcao_output/KPT b/examples/10_hs_matrix/05_gets/KPT similarity index 100% rename from examples/17_relax/lcao_output/KPT rename to examples/10_hs_matrix/05_gets/KPT diff --git a/examples/10_hs_matrix/05_gets/STRU b/examples/10_hs_matrix/05_gets/STRU new file mode 100644 index 0000000000..8bff6c3384 --- /dev/null +++ b/examples/10_hs_matrix/05_gets/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si_ONCV_PBE-1.0.upf upf201 + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/examples/33_uspp/bcc_Fe/run.sh b/examples/10_hs_matrix/05_gets/run.sh similarity index 67% rename from examples/33_uspp/bcc_Fe/run.sh rename to examples/10_hs_matrix/05_gets/run.sh index bc94ea35da..f991a4492a 100644 --- a/examples/33_uspp/bcc_Fe/run.sh +++ b/examples/10_hs_matrix/05_gets/run.sh @@ -4,11 +4,11 @@ ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +if [[ ! -f output ]] || + [[ ! -f OUT.autotest/running_get_S.log ]] || + [[ ! -f OUT.autotest/SR.csr ]] then echo "job failed!" exit 1 diff --git a/examples/10_hs_matrix/README b/examples/10_hs_matrix/README index 2fcd5ab83d..04e00dd7dc 100644 --- a/examples/10_hs_matrix/README +++ b/examples/10_hs_matrix/README @@ -7,13 +7,15 @@ These examples show how to output the H/S matrix. For the H/S matrix in K-space: - set 'out_mat_hs' to '1' -After finishing the job, the H (S) matrix file 'data-${index_K}-H' (data-${index_K}-S) -are outputed in OUT.${suffix} +After finishing the job, the H (S) matrix files are outputed in OUT.${suffix} +More information can be found here: +https://abacus.deepmodeling.com/en/latest/advanced/elec_properties/hs_matrix.html#out-mat-hs -While, for H/S matrix in real space: +While, for printing H(R)/S(R) matrices in real space: - set 'out_mat_hs2' to '1' -After finishing the job, the H (S) matrix file 'data-HR-sparse_SPIN0.csr' ('data-SR-sparse_SPIN0.csr') -are outputed in OUT.${suffix} +After finishing the job, the H (S) matrix files are outputed in OUT.${suffix} +More information can be found here: +https://abacus.deepmodeling.com/en/latest/advanced/elec_properties/hs_matrix.html#out-mat-hs2 Besides, one can directly output the S matrix without SCF calculation by: - set 'calculation' to 'get_s' diff --git a/examples/10_hs_matrix/out_hs2_multik/INPUT b/examples/10_hs_matrix/out_hs2_multik/INPUT deleted file mode 100644 index 148f93286c..0000000000 --- a/examples/10_hs_matrix/out_hs2_multik/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 1 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -out_mat_hs2 1 -ks_solver genelpa - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/10_hs_matrix/out_hs_gammaonly/INPUT b/examples/10_hs_matrix/out_hs_gammaonly/INPUT deleted file mode 100644 index 9e64491f7c..0000000000 --- a/examples/10_hs_matrix/out_hs_gammaonly/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -nbands 16 -symmetry 1 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -out_mat_hs 1 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver genelpa - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/10_hs_matrix/out_hs_multik/INPUT b/examples/10_hs_matrix/out_hs_multik/INPUT deleted file mode 100644 index 3b808c4306..0000000000 --- a/examples/10_hs_matrix/out_hs_multik/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -out_mat_hs 1 -ks_solver genelpa - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/10_hs_matrix/out_s_multik/INPUT b/examples/10_hs_matrix/out_s_multik/INPUT deleted file mode 100644 index b2bc1fbc5d..0000000000 --- a/examples/10_hs_matrix/out_s_multik/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation get_s -nbands 6 -symmetry 0 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 1 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -out_mat_hs 1 -ks_solver genelpa - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/10_hs_matrix/out_s_multik/jd b/examples/10_hs_matrix/out_s_multik/jd deleted file mode 100644 index 22f413a6f7..0000000000 --- a/examples/10_hs_matrix/out_s_multik/jd +++ /dev/null @@ -1 +0,0 @@ -test the output of H/S matrix; compare the sum of the absolute value of data-0-H/S diff --git a/examples/11_wfc/01_pw_scf_Al/INPUT b/examples/11_wfc/01_pw_scf_Al/INPUT new file mode 100644 index 0000000000..59867ea7a0 --- /dev/null +++ b/examples/11_wfc/01_pw_scf_Al/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +calculation scf +symmetry 0 +#Parameters (Methods) +basis_type pw +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-8 // about iteration +scf_nmax 100 +smearing_method gauss +smearing_sigma 0.01 +#Parameters (File) +out_wfc_pw 1 +out_wfc_norm 1*1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/11_wfc/lcao_ienvelope_Si2/KPT b/examples/11_wfc/01_pw_scf_Al/KPT similarity index 100% rename from examples/11_wfc/lcao_ienvelope_Si2/KPT rename to examples/11_wfc/01_pw_scf_Al/KPT diff --git a/examples/11_wfc/pw_scf_Al/STRU b/examples/11_wfc/01_pw_scf_Al/STRU similarity index 100% rename from examples/11_wfc/pw_scf_Al/STRU rename to examples/11_wfc/01_pw_scf_Al/STRU diff --git a/examples/11_wfc/pw_scf_Al/run.sh b/examples/11_wfc/01_pw_scf_Al/run.sh similarity index 100% rename from examples/11_wfc/pw_scf_Al/run.sh rename to examples/11_wfc/01_pw_scf_Al/run.sh diff --git a/examples/11_wfc/02_lcao_scf_Si2/INPUT b/examples/11_wfc/02_lcao_scf_Si2/INPUT new file mode 100644 index 0000000000..0dd2014512 --- /dev/null +++ b/examples/11_wfc/02_lcao_scf_Si2/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 8 +#Parameters (Methods) +basis_type lcao +symmetry 0 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-7 // about iteration +scf_nmax 100 +#Parameters (File) +out_wfc_lcao 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/11_wfc/lcao_scf_Si2/KPT b/examples/11_wfc/02_lcao_scf_Si2/KPT similarity index 100% rename from examples/11_wfc/lcao_scf_Si2/KPT rename to examples/11_wfc/02_lcao_scf_Si2/KPT diff --git a/examples/13_dos/lcao_Si2/STRU b/examples/11_wfc/02_lcao_scf_Si2/STRU similarity index 92% rename from examples/13_dos/lcao_Si2/STRU rename to examples/11_wfc/02_lcao_scf_Si2/STRU index 9037b0fa01..40cf9385b7 100644 --- a/examples/13_dos/lcao_Si2/STRU +++ b/examples/11_wfc/02_lcao_scf_Si2/STRU @@ -2,7 +2,7 @@ ATOMIC_SPECIES Si 1.000 Si.pz-vbc.UPF NUMERICAL_ORBITAL -./Si_lda_8.0au_50Ry_2s2p1d +Si_lda_8.0au_50Ry_2s2p1d LATTICE_CONSTANT 10.2 // add lattice constant diff --git a/examples/11_wfc/lcao_scf_Si2/run.sh b/examples/11_wfc/02_lcao_scf_Si2/run.sh similarity index 100% rename from examples/11_wfc/lcao_scf_Si2/run.sh rename to examples/11_wfc/02_lcao_scf_Si2/run.sh diff --git a/examples/11_wfc/lcao_ienvelope_Si2/INPUT1 b/examples/11_wfc/03_lcao_getwf/INPUT_1 similarity index 92% rename from examples/11_wfc/lcao_ienvelope_Si2/INPUT1 rename to examples/11_wfc/03_lcao_getwf/INPUT_1 index 0b9d756815..4d06ad0dd5 100644 --- a/examples/11_wfc/lcao_ienvelope_Si2/INPUT1 +++ b/examples/11_wfc/03_lcao_getwf/INPUT_1 @@ -3,7 +3,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation scf -ntype 1 nbands 8 #Parameters (Methods) basis_type lcao diff --git a/examples/11_wfc/lcao_ienvelope_Si2/INPUT2 b/examples/11_wfc/03_lcao_getwf/INPUT_2 similarity index 100% rename from examples/11_wfc/lcao_ienvelope_Si2/INPUT2 rename to examples/11_wfc/03_lcao_getwf/INPUT_2 diff --git a/examples/11_wfc/pw_scf_Al/KPT b/examples/11_wfc/03_lcao_getwf/KPT similarity index 100% rename from examples/11_wfc/pw_scf_Al/KPT rename to examples/11_wfc/03_lcao_getwf/KPT diff --git a/examples/11_wfc/lcao_ienvelope_Si2/STRU b/examples/11_wfc/03_lcao_getwf/STRU similarity index 100% rename from examples/11_wfc/lcao_ienvelope_Si2/STRU rename to examples/11_wfc/03_lcao_getwf/STRU diff --git a/examples/11_wfc/lcao_ienvelope_Si2/run.sh b/examples/11_wfc/03_lcao_getwf/run.sh similarity index 100% rename from examples/11_wfc/lcao_ienvelope_Si2/run.sh rename to examples/11_wfc/03_lcao_getwf/run.sh diff --git a/examples/11_wfc/lcao_scf_Si2/INPUT b/examples/11_wfc/lcao_scf_Si2/INPUT deleted file mode 100644 index 4998ebf5fe..0000000000 --- a/examples/11_wfc/lcao_scf_Si2/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 8 -#Parameters (Methods) -basis_type lcao -symmetry 0 -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-7 // about iteration -scf_nmax 100 -#Parameters (File) -out_wfc_lcao 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/11_wfc/pw_scf_Al/INPUT b/examples/11_wfc/pw_scf_Al/INPUT deleted file mode 100644 index 83bd18cf63..0000000000 --- a/examples/11_wfc/pw_scf_Al/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -calculation scf -symmetry 0 -#Parameters (Methods) -basis_type pw -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-8 // about iteration -scf_nmax 100 -smearing_method gauss -smearing_sigma 0.01 -#Parameters (File) -out_wfc_pw 1 -out_wfc_norm 1*1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/12_band/pw_Al/INPUT1 b/examples/12_band/01_pw_Al/INPUT1 similarity index 93% rename from examples/12_band/pw_Al/INPUT1 rename to examples/12_band/01_pw_Al/INPUT1 index 7e03c67d33..24308923f5 100644 --- a/examples/12_band/pw_Al/INPUT1 +++ b/examples/12_band/01_pw_Al/INPUT1 @@ -2,7 +2,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB calculation scf -ntype 1 symmetry 0 #Parameters (Methods) basis_type pw diff --git a/examples/12_band/pw_Al/INPUT2 b/examples/12_band/01_pw_Al/INPUT2 similarity index 94% rename from examples/12_band/pw_Al/INPUT2 rename to examples/12_band/01_pw_Al/INPUT2 index 621e6b9e8b..48f21edf34 100644 --- a/examples/12_band/pw_Al/INPUT2 +++ b/examples/12_band/01_pw_Al/INPUT2 @@ -3,7 +3,6 @@ INPUT_PARAMETERS kpoint_file KLINES pseudo_dir ../../../tests/PP_ORB calculation nscf -ntype 1 symmetry 0 #Parameters (Methods) ecutwfc 50 diff --git a/examples/12_band/pw_Al/KLINES b/examples/12_band/01_pw_Al/KLINES similarity index 100% rename from examples/12_band/pw_Al/KLINES rename to examples/12_band/01_pw_Al/KLINES diff --git a/examples/12_band/lcao_Si2/KPT b/examples/12_band/01_pw_Al/KPT similarity index 100% rename from examples/12_band/lcao_Si2/KPT rename to examples/12_band/01_pw_Al/KPT diff --git a/examples/12_band/pw_Al/STRU b/examples/12_band/01_pw_Al/STRU similarity index 100% rename from examples/12_band/pw_Al/STRU rename to examples/12_band/01_pw_Al/STRU diff --git a/examples/12_band/pw_Al/run.sh b/examples/12_band/01_pw_Al/run.sh similarity index 100% rename from examples/12_band/pw_Al/run.sh rename to examples/12_band/01_pw_Al/run.sh diff --git a/examples/12_band/lcao_Si2/INPUT1 b/examples/12_band/02_lcao_Si2/INPUT1 similarity index 93% rename from examples/12_band/lcao_Si2/INPUT1 rename to examples/12_band/02_lcao_Si2/INPUT1 index 6ef4693493..27804b5336 100644 --- a/examples/12_band/lcao_Si2/INPUT1 +++ b/examples/12_band/02_lcao_Si2/INPUT1 @@ -3,7 +3,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation scf -ntype 1 nbands 8 #Parameters (Methods) basis_type lcao diff --git a/examples/12_band/lcao_Si2/INPUT2 b/examples/12_band/02_lcao_Si2/INPUT2 similarity index 93% rename from examples/12_band/lcao_Si2/INPUT2 rename to examples/12_band/02_lcao_Si2/INPUT2 index 17d948a40b..9c1f08daa6 100644 --- a/examples/12_band/lcao_Si2/INPUT2 +++ b/examples/12_band/02_lcao_Si2/INPUT2 @@ -4,7 +4,6 @@ kpoint_file KLINES pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation nscf -ntype 1 nbands 8 symmetry 0 #Parameters (Methods) diff --git a/examples/12_band/lcao_Si2/KLINES b/examples/12_band/02_lcao_Si2/KLINES similarity index 100% rename from examples/12_band/lcao_Si2/KLINES rename to examples/12_band/02_lcao_Si2/KLINES diff --git a/examples/12_band/pw_Al/KPT b/examples/12_band/02_lcao_Si2/KPT similarity index 100% rename from examples/12_band/pw_Al/KPT rename to examples/12_band/02_lcao_Si2/KPT diff --git a/examples/11_wfc/lcao_scf_Si2/STRU b/examples/12_band/02_lcao_Si2/STRU similarity index 100% rename from examples/11_wfc/lcao_scf_Si2/STRU rename to examples/12_band/02_lcao_Si2/STRU diff --git a/examples/12_band/lcao_Si2/run.sh b/examples/12_band/02_lcao_Si2/run.sh similarity index 100% rename from examples/12_band/lcao_Si2/run.sh rename to examples/12_band/02_lcao_Si2/run.sh diff --git a/examples/13_dos/pw_Al/INPUT1 b/examples/13_dos/01_pw_Al/INPUT1 similarity index 92% rename from examples/13_dos/pw_Al/INPUT1 rename to examples/13_dos/01_pw_Al/INPUT1 index ff0c3091c0..24308923f5 100644 --- a/examples/13_dos/pw_Al/INPUT1 +++ b/examples/13_dos/01_pw_Al/INPUT1 @@ -2,7 +2,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB calculation scf -ntype 1 symmetry 0 #Parameters (Methods) basis_type pw diff --git a/examples/13_dos/pw_Al/INPUT2 b/examples/13_dos/01_pw_Al/INPUT2 similarity index 93% rename from examples/13_dos/pw_Al/INPUT2 rename to examples/13_dos/01_pw_Al/INPUT2 index 36e5bf89b3..ae9c1f4562 100644 --- a/examples/13_dos/pw_Al/INPUT2 +++ b/examples/13_dos/01_pw_Al/INPUT2 @@ -2,7 +2,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB calculation nscf -ntype 1 symmetry 0 #Parameters (Methods) ecutwfc 50 diff --git a/examples/13_dos/lcao_Si2/KPT1 b/examples/13_dos/01_pw_Al/KPT1 similarity index 100% rename from examples/13_dos/lcao_Si2/KPT1 rename to examples/13_dos/01_pw_Al/KPT1 diff --git a/examples/13_dos/lcao_Si2/KPT2 b/examples/13_dos/01_pw_Al/KPT2 similarity index 100% rename from examples/13_dos/lcao_Si2/KPT2 rename to examples/13_dos/01_pw_Al/KPT2 diff --git a/examples/13_dos/pw_Al/STRU b/examples/13_dos/01_pw_Al/STRU similarity index 100% rename from examples/13_dos/pw_Al/STRU rename to examples/13_dos/01_pw_Al/STRU diff --git a/examples/13_dos/lcao_Si2/run.sh b/examples/13_dos/01_pw_Al/run.sh similarity index 100% rename from examples/13_dos/lcao_Si2/run.sh rename to examples/13_dos/01_pw_Al/run.sh diff --git a/examples/13_dos/lcao_Si2/INPUT1 b/examples/13_dos/02_lcao_Si2/INPUT1 similarity index 92% rename from examples/13_dos/lcao_Si2/INPUT1 rename to examples/13_dos/02_lcao_Si2/INPUT1 index 04fc9f5c02..75fe2108c8 100644 --- a/examples/13_dos/lcao_Si2/INPUT1 +++ b/examples/13_dos/02_lcao_Si2/INPUT1 @@ -3,7 +3,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation scf -ntype 1 nbands 8 #Parameters (Methods) basis_type lcao diff --git a/examples/13_dos/lcao_Si2/INPUT2 b/examples/13_dos/02_lcao_Si2/INPUT2 similarity index 93% rename from examples/13_dos/lcao_Si2/INPUT2 rename to examples/13_dos/02_lcao_Si2/INPUT2 index 48051763a2..c1c1f68356 100644 --- a/examples/13_dos/lcao_Si2/INPUT2 +++ b/examples/13_dos/02_lcao_Si2/INPUT2 @@ -3,7 +3,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation nscf -ntype 1 nbands 8 symmetry 0 #Parameters (Methods) diff --git a/examples/13_dos/pw_Al/KPT1 b/examples/13_dos/02_lcao_Si2/KPT1 similarity index 100% rename from examples/13_dos/pw_Al/KPT1 rename to examples/13_dos/02_lcao_Si2/KPT1 diff --git a/examples/13_dos/pw_Al/KPT2 b/examples/13_dos/02_lcao_Si2/KPT2 similarity index 100% rename from examples/13_dos/pw_Al/KPT2 rename to examples/13_dos/02_lcao_Si2/KPT2 diff --git a/examples/12_band/lcao_Si2/STRU b/examples/13_dos/02_lcao_Si2/STRU similarity index 100% rename from examples/12_band/lcao_Si2/STRU rename to examples/13_dos/02_lcao_Si2/STRU diff --git a/examples/13_dos/pw_Al/run.sh b/examples/13_dos/02_lcao_Si2/run.sh similarity index 100% rename from examples/13_dos/pw_Al/run.sh rename to examples/13_dos/02_lcao_Si2/run.sh diff --git a/examples/14_mulliken/01_lcao_Si2/INPUT b/examples/14_mulliken/01_lcao_Si2/INPUT new file mode 100644 index 0000000000..fcd72513fb --- /dev/null +++ b/examples/14_mulliken/01_lcao_Si2/INPUT @@ -0,0 +1,17 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 100 +scf_thr 1e-6 +basis_type lcao +out_mul 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/14_mulliken/lcao_Si2/KPT b/examples/14_mulliken/01_lcao_Si2/KPT similarity index 100% rename from examples/14_mulliken/lcao_Si2/KPT rename to examples/14_mulliken/01_lcao_Si2/KPT diff --git a/examples/14_mulliken/lcao_Si2/STRU b/examples/14_mulliken/01_lcao_Si2/STRU similarity index 100% rename from examples/14_mulliken/lcao_Si2/STRU rename to examples/14_mulliken/01_lcao_Si2/STRU diff --git a/examples/14_mulliken/lcao_Si2/run.sh b/examples/14_mulliken/01_lcao_Si2/run.sh similarity index 100% rename from examples/14_mulliken/lcao_Si2/run.sh rename to examples/14_mulliken/01_lcao_Si2/run.sh diff --git a/examples/14_mulliken/lcao_Si2/INPUT b/examples/14_mulliken/lcao_Si2/INPUT deleted file mode 100644 index d89f92c386..0000000000 --- a/examples/14_mulliken/lcao_Si2/INPUT +++ /dev/null @@ -1,15 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 100 -scf_thr 1e-6 -basis_type lcao -out_mul 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/15_fixed_occ/01_C62N1/INPUT b/examples/15_fixed_occ/01_C62N1/INPUT new file mode 100644 index 0000000000..6ebc2828ec --- /dev/null +++ b/examples/15_fixed_occ/01_C62N1/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +nbands 220 +scf_nmax 400 +scf_thr 1e-08 +basis_type lcao +ks_solver genelpa +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 +pseudo_dir ../../tests/PP_ORB +orbital_dir ../../tests/PP_ORB +nspin 2 +nelec 254 +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. +relax_nmax 50 +cal_force 1 +force_thr_ev 0.01 +relax_method cg +out_stru 1 +ocp 1 +ocp_set 128*1 92*0 125*1 0 0.5 0.5 92*0 +suffix autotest +calculation relax + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/27_fixed_occ/STRU b/examples/15_fixed_occ/01_C62N1/STRU similarity index 100% rename from examples/27_fixed_occ/STRU rename to examples/15_fixed_occ/01_C62N1/STRU diff --git a/examples/27_fixed_occ/README.md b/examples/15_fixed_occ/README.md similarity index 92% rename from examples/27_fixed_occ/README.md rename to examples/15_fixed_occ/README.md index 8193f56f76..3c7681ae2c 100644 --- a/examples/27_fixed_occ/README.md +++ b/examples/15_fixed_occ/README.md @@ -18,3 +18,5 @@ Let's have an example. Let's say we have 8 kpoints in both spins, 216 bands, whe - `ocp_set 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 143*1.0 1*0.0 1*1.0 71*0.0 142*1.0 74*0.0 142*1.0 74*0.0 142*1.0 74*0.0 142*1.0 74*0.0 142*1.0 74*0.0 142*1.0 74*0.0 142*1.0 74*0.0 142*1.0 74*0.0` I hope that helps! + +More information can be found at: https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html#ocp-set diff --git a/examples/15_force/README b/examples/15_force/README deleted file mode 100644 index 4e2b11797d..0000000000 --- a/examples/15_force/README +++ /dev/null @@ -1 +0,0 @@ -These examples show how to output atomic force in ABACUS. diff --git a/examples/15_force/pw_Si2/INPUT b/examples/15_force/pw_Si2/INPUT deleted file mode 100644 index f909d819e8..0000000000 --- a/examples/15_force/pw_Si2/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -nbands 8 -calculation scf -symmetry 1 - -#Parameters (3.PW) -basis_type pw -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -cal_force 1 - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/15_force/pw_Si2/KPT b/examples/15_force/pw_Si2/KPT deleted file mode 100644 index 498f59f635..0000000000 --- a/examples/15_force/pw_Si2/KPT +++ /dev/null @@ -1,7 +0,0 @@ -K_POINTS -0 -Gamma -4 4 4 0 0 0 -### If you are running an energy calculation, please make sure your final energy is -### converged with respect to the k-point settings, unless you set a loose k-point -### mesh on purpose. diff --git a/examples/15_force/pw_Si2/STRU b/examples/15_force/pw_Si2/STRU deleted file mode 100644 index d50bd2c9ba..0000000000 --- a/examples/15_force/pw_Si2/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1 Si_ONCV_PBE-1.0.upf - -LATTICE_CONSTANT -7.0 // add lattice constant, 10.58 ang - -NUMERICAL_ORBITAL -Si_lda_10.0au_50Ry_2s2p1d - -LATTICE_VECTORS - 1.00 0.0000000 0.000000 - 0.000000 1.0000 0.00000 - 0.00000 0.00000000 1.000 -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si //Element Label -0 -2 //number of atom -0.00000000 0.00000000 0.00000000 0 0 0 -0.5000000 0.50000000 0.50000000 0 0 0 diff --git a/examples/16_stress/README b/examples/16_stress/README deleted file mode 100644 index 66c934c024..0000000000 --- a/examples/16_stress/README +++ /dev/null @@ -1,7 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -These examples show how to output stress in ABACUS. diff --git a/examples/16_stress/pw_Si2/INPUT b/examples/16_stress/pw_Si2/INPUT deleted file mode 100644 index 690bc2fc02..0000000000 --- a/examples/16_stress/pw_Si2/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -nbands 8 -calculation scf -symmetry 1 - -#Parameters (3.PW) -basis_type pw -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -cal_stress 1 - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/16_stress/pw_Si2/KPT b/examples/16_stress/pw_Si2/KPT deleted file mode 100644 index 498f59f635..0000000000 --- a/examples/16_stress/pw_Si2/KPT +++ /dev/null @@ -1,7 +0,0 @@ -K_POINTS -0 -Gamma -4 4 4 0 0 0 -### If you are running an energy calculation, please make sure your final energy is -### converged with respect to the k-point settings, unless you set a loose k-point -### mesh on purpose. diff --git a/examples/16_stress/pw_Si2/STRU b/examples/16_stress/pw_Si2/STRU deleted file mode 100644 index d50bd2c9ba..0000000000 --- a/examples/16_stress/pw_Si2/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1 Si_ONCV_PBE-1.0.upf - -LATTICE_CONSTANT -7.0 // add lattice constant, 10.58 ang - -NUMERICAL_ORBITAL -Si_lda_10.0au_50Ry_2s2p1d - -LATTICE_VECTORS - 1.00 0.0000000 0.000000 - 0.000000 1.0000 0.00000 - 0.00000 0.00000000 1.000 -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si //Element Label -0 -2 //number of atom -0.00000000 0.00000000 0.00000000 0 0 0 -0.5000000 0.50000000 0.50000000 0 0 0 diff --git a/examples/16_uspp/01_pw_Fe/INPUT b/examples/16_uspp/01_pw_Fe/INPUT new file mode 100644 index 0000000000..ded0226e6b --- /dev/null +++ b/examples/16_uspp/01_pw_Fe/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation scf +nbands 10 +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutrho 240 +scf_thr 1e-7 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.015 + +#parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +pseudo_mesh 1 +pseudo_rcut 10 + +cal_force 1 +cal_stress 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/33_uspp/bcc_Fe/KPT b/examples/16_uspp/01_pw_Fe/KPT similarity index 100% rename from examples/33_uspp/bcc_Fe/KPT rename to examples/16_uspp/01_pw_Fe/KPT diff --git a/examples/33_uspp/bcc_Fe/STRU b/examples/16_uspp/01_pw_Fe/STRU similarity index 100% rename from examples/33_uspp/bcc_Fe/STRU rename to examples/16_uspp/01_pw_Fe/STRU diff --git a/examples/16_stress/pw_Si2/run.sh b/examples/16_uspp/01_pw_Fe/run.sh similarity index 100% rename from examples/16_stress/pw_Si2/run.sh rename to examples/16_uspp/01_pw_Fe/run.sh diff --git a/examples/33_uspp/README b/examples/16_uspp/README similarity index 100% rename from examples/33_uspp/README rename to examples/16_uspp/README diff --git a/examples/15_force/runall.sh b/examples/16_uspp/runall.sh similarity index 100% rename from examples/15_force/runall.sh rename to examples/16_uspp/runall.sh diff --git a/examples/17_relax/01_pw_cell_relax_BFGS_Al/INPUT b/examples/17_relax/01_pw_cell_relax_BFGS_Al/INPUT new file mode 100644 index 0000000000..2ba2d3e561 --- /dev/null +++ b/examples/17_relax/01_pw_cell_relax_BFGS_Al/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +# Created by Atomic Simulation Enviroment +calculation cell-relax +relax_nmax 100 +force_thr_ev 0.01 +stress_thr 1 +relax_method bfgs + +out_stru 1 +out_level ie +pseudo_rcut 10.0 +pseudo_mesh 1 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +basis_type pw +ks_solver cg +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 +scf_thr 1e-08 +cal_force 1 +cal_stress 1 +kspacing 0.12 ### Abacus will generate/overwrite a KPT file when kspacing is used. +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +pseudo_dir ../../../tests/PP_ORB + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/17_relax/pw_al/KPT b/examples/17_relax/01_pw_cell_relax_BFGS_Al/KPT similarity index 100% rename from examples/17_relax/pw_al/KPT rename to examples/17_relax/01_pw_cell_relax_BFGS_Al/KPT diff --git a/examples/17_relax/pw_al/STRU b/examples/17_relax/01_pw_cell_relax_BFGS_Al/STRU similarity index 100% rename from examples/17_relax/pw_al/STRU rename to examples/17_relax/01_pw_cell_relax_BFGS_Al/STRU diff --git a/examples/17_relax/pw_al/log.ref b/examples/17_relax/01_pw_cell_relax_BFGS_Al/log.ref similarity index 100% rename from examples/17_relax/pw_al/log.ref rename to examples/17_relax/01_pw_cell_relax_BFGS_Al/log.ref diff --git a/examples/17_relax/pw_al/run.sh b/examples/17_relax/01_pw_cell_relax_BFGS_Al/run.sh similarity index 100% rename from examples/17_relax/pw_al/run.sh rename to examples/17_relax/01_pw_cell_relax_BFGS_Al/run.sh diff --git a/examples/17_relax/02_lcao_relax_CG_Si2/INPUT b/examples/17_relax/02_lcao_relax_CG_Si2/INPUT new file mode 100644 index 0000000000..28b0cce19b --- /dev/null +++ b/examples/17_relax/02_lcao_relax_CG_Si2/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +nbands 16 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 20 + +basis_type lcao +gamma_only 1 + +smearing_method gauss +smearing_sigma 0.01 + +calculation relax +relax_method cg # cg; bfgs; lbfgs; cg_bfgs; sd +relax_nmax 50 +force_thr_ev 1.0e-3 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/17_relax/lcao_gammaonly_Si2/KPT b/examples/17_relax/02_lcao_relax_CG_Si2/KPT similarity index 100% rename from examples/17_relax/lcao_gammaonly_Si2/KPT rename to examples/17_relax/02_lcao_relax_CG_Si2/KPT diff --git a/examples/17_relax/lcao_gammaonly_Si2/STRU b/examples/17_relax/02_lcao_relax_CG_Si2/STRU similarity index 95% rename from examples/17_relax/lcao_gammaonly_Si2/STRU rename to examples/17_relax/02_lcao_relax_CG_Si2/STRU index f2daf9b54b..18a51f0fbf 100644 --- a/examples/17_relax/lcao_gammaonly_Si2/STRU +++ b/examples/17_relax/02_lcao_relax_CG_Si2/STRU @@ -5,7 +5,7 @@ ATOMIC_SPECIES Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential NUMERICAL_ORBITAL -./Si_lda_8.0au_50Ry_2s2p1d +Si_lda_8.0au_50Ry_2s2p1d LATTICE_CONSTANT 15 #Lattice constant diff --git a/examples/17_relax/lcao_gammaonly_Si2/run.sh b/examples/17_relax/02_lcao_relax_CG_Si2/run.sh similarity index 100% rename from examples/17_relax/lcao_gammaonly_Si2/run.sh rename to examples/17_relax/02_lcao_relax_CG_Si2/run.sh diff --git a/examples/17_relax/03_relax_with_output_pw/INPUT b/examples/17_relax/03_relax_with_output_pw/INPUT new file mode 100644 index 0000000000..98800adabd --- /dev/null +++ b/examples/17_relax/03_relax_with_output_pw/INPUT @@ -0,0 +1,39 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest + +nbands 8 +calculation cell-relax +ecutwfc 10 +scf_nmax 20 + +basis_type pw +relax_nmax 5 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver cg +mixing_type broyden +mixing_beta 0.7 + +relax_new 0 + +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +nspin 2 + +out_chg 1 +out_pot 1 +out_wfc_pw 1 +out_dos 1 +out_band 1 +out_stru 1 +out_app_flag 0 + +out_interval 1 + + diff --git a/examples/17_relax/pw_output/KPT b/examples/17_relax/03_relax_with_output_pw/KPT similarity index 100% rename from examples/17_relax/pw_output/KPT rename to examples/17_relax/03_relax_with_output_pw/KPT diff --git a/examples/17_relax/lcao_output/STRU b/examples/17_relax/03_relax_with_output_pw/STRU similarity index 100% rename from examples/17_relax/lcao_output/STRU rename to examples/17_relax/03_relax_with_output_pw/STRU diff --git a/examples/17_relax/04_relax_with_output_lcao/INPUT b/examples/17_relax/04_relax_with_output_lcao/INPUT new file mode 100644 index 0000000000..1b89fe9dc3 --- /dev/null +++ b/examples/17_relax/04_relax_with_output_lcao/INPUT @@ -0,0 +1,41 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest + +nbands 8 +calculation cell-relax +ecutwfc 10 +scf_nmax 20 + +basis_type lcao +relax_nmax 5 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 + +relax_new 0 + +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +nspin 4 + +out_chg 1 +out_pot 1 +out_dmk 1 +out_dmr 1 +#out_wfc_lcao 1 // OK +out_dos 1 +out_band 1 +out_stru 1 +out_app_flag 0 + +out_interval 1 + + diff --git a/examples/23_sdft/pw_Si2/KPT b/examples/17_relax/04_relax_with_output_lcao/KPT similarity index 100% rename from examples/23_sdft/pw_Si2/KPT rename to examples/17_relax/04_relax_with_output_lcao/KPT diff --git a/examples/17_relax/pw_output/STRU b/examples/17_relax/04_relax_with_output_lcao/STRU similarity index 100% rename from examples/17_relax/pw_output/STRU rename to examples/17_relax/04_relax_with_output_lcao/STRU diff --git a/examples/17_relax/lcao_gammaonly_Si2/INPUT b/examples/17_relax/lcao_gammaonly_Si2/INPUT deleted file mode 100644 index 5c6a51b1e8..0000000000 --- a/examples/17_relax/lcao_gammaonly_Si2/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -nbands 16 -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 20 - -basis_type lcao -gamma_only 1 - -smearing_method gauss -smearing_sigma 0.01 - -calculation relax -relax_nmax 50 -force_thr_ev 1.0e-3 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/17_relax/lcao_output/INPUT b/examples/17_relax/lcao_output/INPUT deleted file mode 100644 index 76265bb7bc..0000000000 --- a/examples/17_relax/lcao_output/INPUT +++ /dev/null @@ -1,39 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation cell-relax -ecutwfc 10 -scf_nmax 20 - -basis_type lcao -relax_nmax 5 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 - -relax_new 0 - -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -nspin 4 - -out_chg 1 -out_pot 1 -out_dmk 1 -out_dmr 1 -#out_wfc_lcao 1 // OK -out_dos 1 -out_band 1 -out_stru 1 -out_app_flag 0 - -out_interval 1 diff --git a/examples/17_relax/pw_al/INPUT b/examples/17_relax/pw_al/INPUT deleted file mode 100644 index 21b1d7f999..0000000000 --- a/examples/17_relax/pw_al/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -# Created by Atomic Simulation Enviroment -calculation cell-relax -relax_nmax 100 -force_thr_ev 0.01 -stress_thr 1 -relax_method bfgs -out_stru 1 -out_level ie -pseudo_rcut 10.0 -pseudo_mesh 1 -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -basis_type pw -ks_solver cg -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 -scf_thr 1e-08 -cal_force 1 -cal_stress 1 -kspacing 0.12 ### Abacus will generate/overwrite a KPT file when kspacing is used. -chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA -pseudo_dir ../../../tests/PP_ORB - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/17_relax/pw_output/INPUT b/examples/17_relax/pw_output/INPUT deleted file mode 100644 index e3d961ec04..0000000000 --- a/examples/17_relax/pw_output/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation cell-relax -ecutwfc 10 -scf_nmax 20 - -basis_type pw -relax_nmax 5 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -ks_solver cg -mixing_type broyden -mixing_beta 0.7 - -relax_new 0 - -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -nspin 2 - -out_chg 1 -out_pot 1 -out_wfc_pw 1 -out_dos 1 -out_band 1 -out_stru 1 -out_app_flag 0 - -out_interval 1 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_0 b/examples/18_md/01_lcao_gamma_Si8/INPUT_0 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_0 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_0 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_1 b/examples/18_md/01_lcao_gamma_Si8/INPUT_1 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_1 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_1 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_2 b/examples/18_md/01_lcao_gamma_Si8/INPUT_2 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_2 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_2 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_3 b/examples/18_md/01_lcao_gamma_Si8/INPUT_3 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_3 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_3 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_4 b/examples/18_md/01_lcao_gamma_Si8/INPUT_4 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_4 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_4 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_5 b/examples/18_md/01_lcao_gamma_Si8/INPUT_5 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_5 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_5 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_6 b/examples/18_md/01_lcao_gamma_Si8/INPUT_6 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_6 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_6 diff --git a/examples/18_md/lcao_gammaonly_Si8/INPUT_7 b/examples/18_md/01_lcao_gamma_Si8/INPUT_7 similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/INPUT_7 rename to examples/18_md/01_lcao_gamma_Si8/INPUT_7 diff --git a/examples/18_md/lcao_gammaonly_Si8/KPT b/examples/18_md/01_lcao_gamma_Si8/KPT similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/KPT rename to examples/18_md/01_lcao_gamma_Si8/KPT diff --git a/examples/18_md/lcao_gammaonly_Si8/README b/examples/18_md/01_lcao_gamma_Si8/README similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/README rename to examples/18_md/01_lcao_gamma_Si8/README diff --git a/examples/18_md/lcao_gammaonly_Si8/STRU b/examples/18_md/01_lcao_gamma_Si8/STRU similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/STRU rename to examples/18_md/01_lcao_gamma_Si8/STRU diff --git a/examples/18_md/lcao_gammaonly_Si8/run.sh b/examples/18_md/01_lcao_gamma_Si8/run.sh similarity index 100% rename from examples/18_md/lcao_gammaonly_Si8/run.sh rename to examples/18_md/01_lcao_gamma_Si8/run.sh diff --git a/examples/19_dftu/01_lcao_NiO/INPUT b/examples/19_dftu/01_lcao_NiO/INPUT new file mode 100644 index 0000000000..e8b92d315f --- /dev/null +++ b/examples/19_dftu/01_lcao_NiO/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +suffix NiO +nbands 40 + +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +calculation scf +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-6 +scf_nmax 200 + +smearing_method gaussian +smearing_sigma 0.015 +mixing_type broyden +mixing_beta 0.4 +#mixing_gg0 1.5 + +ks_solver genelpa +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 2 + +#Parameter DFT+U +dft_plus_u 1 +orbital_corr 2 2 -1 +hubbard_u 5.0 5.0 0.0 + +out_chg 1 +out_mul 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/19_dftu/NiO/KPT b/examples/19_dftu/01_lcao_NiO/KPT similarity index 100% rename from examples/19_dftu/NiO/KPT rename to examples/19_dftu/01_lcao_NiO/KPT diff --git a/examples/19_dftu/NiO/STRU b/examples/19_dftu/01_lcao_NiO/STRU similarity index 100% rename from examples/19_dftu/NiO/STRU rename to examples/19_dftu/01_lcao_NiO/STRU diff --git a/examples/19_dftu/NiO/run.sh b/examples/19_dftu/01_lcao_NiO/run.sh similarity index 100% rename from examples/19_dftu/NiO/run.sh rename to examples/19_dftu/01_lcao_NiO/run.sh diff --git a/examples/19_dftu/NiO/INPUT b/examples/19_dftu/NiO/INPUT deleted file mode 100644 index 1094ff534f..0000000000 --- a/examples/19_dftu/NiO/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -suffix NiO -ntype 3 -nbands 40 - -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -calculation scf -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-6 -scf_nmax 200 - -smearing_method gaussian -smearing_sigma 0.015 -mixing_type broyden -mixing_beta 0.4 -#mixing_gg0 1.5 - -ks_solver genelpa -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 2 - -#Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 2 -1 -hubbard_u 5.0 5.0 0.0 - -out_chg 1 -out_mul 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/20_hybrid/01_pw_Si2/INPUT b/examples/20_hybrid/01_pw_Si2/INPUT new file mode 100644 index 0000000000..8fcce6bbc0 --- /dev/null +++ b/examples/20_hybrid/01_pw_Si2/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +nbands 4 +nspin 1 +calculation scf +basis_type pw +ks_solver dav +ecutwfc 50 +scf_thr 1e-9 +scf_nmax 100 +gamma_only 0 +symmetry -1 +smearing_method fixed +mixing_type broyden +mixing_beta 0.7 + +dft_functional hse + +# init_wfc file +# init_chg file + +pseudo_mesh 1 +pseudo_rcut 10 + +# out_wfc_pw 1 +# out_chg 1 + +exx_hybrid_alpha 0.25 + +cal_stress 1 +# cal_force 1 + + diff --git a/examples/20_hybrid_func/pw_Si2/KPT b/examples/20_hybrid/01_pw_Si2/KPT similarity index 100% rename from examples/20_hybrid_func/pw_Si2/KPT rename to examples/20_hybrid/01_pw_Si2/KPT diff --git a/examples/20_hybrid_func/pw_Si2/STRU b/examples/20_hybrid/01_pw_Si2/STRU similarity index 100% rename from examples/20_hybrid_func/pw_Si2/STRU rename to examples/20_hybrid/01_pw_Si2/STRU diff --git a/examples/20_hybrid/02_lcao_Si2/INPUT b/examples/20_hybrid/02_lcao_Si2/INPUT new file mode 100644 index 0000000000..0ef2ed619c --- /dev/null +++ b/examples/20_hybrid/02_lcao_Si2/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +nbands 5 +nspin 1 +calculation scf +basis_type lcao +ks_solver genelpa +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 100 +gamma_only 0 +symmetry 1 +smearing_method gauss +mixing_type broyden +mixing_beta 0.4 + +dft_functional hse + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/20_hybrid_func/lcao_Si2/KPT b/examples/20_hybrid/02_lcao_Si2/KPT similarity index 100% rename from examples/20_hybrid_func/lcao_Si2/KPT rename to examples/20_hybrid/02_lcao_Si2/KPT diff --git a/examples/20_hybrid_func/lcao_Si2/STRU b/examples/20_hybrid/02_lcao_Si2/STRU similarity index 100% rename from examples/20_hybrid_func/lcao_Si2/STRU rename to examples/20_hybrid/02_lcao_Si2/STRU diff --git a/examples/20_hybrid_func/lcao_Si2/log_ref b/examples/20_hybrid/02_lcao_Si2/log_ref similarity index 100% rename from examples/20_hybrid_func/lcao_Si2/log_ref rename to examples/20_hybrid/02_lcao_Si2/log_ref diff --git a/examples/20_hybrid_func/lcao_Si2/run.sh b/examples/20_hybrid/02_lcao_Si2/run.sh similarity index 100% rename from examples/20_hybrid_func/lcao_Si2/run.sh rename to examples/20_hybrid/02_lcao_Si2/run.sh diff --git a/examples/20_hybrid_func/lcao_Si2/running_scf.log_ref b/examples/20_hybrid/02_lcao_Si2/running_scf.log_ref similarity index 100% rename from examples/20_hybrid_func/lcao_Si2/running_scf.log_ref rename to examples/20_hybrid/02_lcao_Si2/running_scf.log_ref diff --git a/examples/20_hybrid/README b/examples/20_hybrid/README new file mode 100644 index 0000000000..71b69d13cc --- /dev/null +++ b/examples/20_hybrid/README @@ -0,0 +1,104 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +# Hybrid Functional Examples + +This directory contains examples for performing hybrid functional calculations in ABACUS. Hybrid functionals combine elements of Hartree-Fock theory with density functional theory (DFT) to improve the accuracy of electronic structure calculations. + +## What are Hybrid Functionals? + +Hybrid functionals are exchange-correlation functionals that include a portion of exact Hartree-Fock exchange in addition to the standard DFT exchange-correlation functional. This inclusion of exact exchange often leads to improved accuracy for: + +- Band gaps in semiconductors and insulators +- Bond dissociation energies +- Reaction barriers +- Atomic and molecular properties +- Electronic structure of strongly correlated systems + +### Common Hybrid Functionals: +- **PBE0**: PBE functional with 25% exact exchange +- **HSE06**: Heyd-Scuseria-Ernzerhof functional with screened exchange +- **B3LYP**: Becke's three-parameter functional with Lee-Yang-Parr correlation + +## Hybrid Functional Calculations in ABACUS + +ABACUS supports hybrid functional calculations using both plane wave (PW) and LCAO (Linear Combination of Atomic Orbitals) basis sets. The key parameters for hybrid functional calculations are: + +- `dft_functional`: Specifies the hybrid functional to use (e.g., "pbe0", "hse06") +- `hybrid_alpha`: Fraction of exact exchange (for functionals like PBE0) +- `hybrid_beta`: Fraction of short-range exact exchange (for HSE06) +- `hybrid_omega`: Screening parameter for HSE06 (in bohr⁻¹) + +## Examples Included + +### 1. 01_pw_Si2 +- **System**: Silicon dimer (Si2) +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates hybrid functional calculation using plane wave basis +- **Functional**: PBE0 +- **Input Files**: + - `INPUT`: Contains the hybrid functional calculation parameters + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the atomic structure + +### 2. 02_lcao_Si2 +- **System**: Silicon dimer (Si2) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates hybrid functional calculation using LCAO basis +- **Functional**: PBE0 +- **Input Files**: + - `INPUT`: Contains the hybrid functional calculation parameters + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the atomic structure + - `run.sh`: Script to run the calculation + - Reference output files for comparison + +## Key Parameters in INPUT + +The INPUT files include specific parameters for hybrid functional calculations: + +- `dft_functional`: Set to the desired hybrid functional (e.g., "pbe0", "hse06") +- `ecutwfc`: Energy cutoff for plane wave basis (for PW calculations) +- `ecutrho`: Energy cutoff for charge density (for PW calculations) +- `basis_type`: Set to "pw" or "lcao" depending on the basis set +- `hybrid_alpha`: Fraction of exact exchange (for PBE0, default is 0.25) +- `hybrid_beta`: Fraction of short-range exact exchange (for HSE06, default is 0.25) +- `hybrid_omega`: Screening parameter for HSE06 (default is 0.11 bohr⁻¹) + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/20_hybrid/01_pw_Si2 + ``` + +2. Run ABACUS: + ```bash + abacus + ``` + + For the LCAO example, use the provided script: + ```bash + cd /abacus/examples/20_hybrid/02_lcao_Si2 + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log`: Log file for the SCF calculation + +## Notes + +- Hybrid functional calculations are computationally more expensive than standard DFT calculations due to the inclusion of exact exchange +- For plane wave basis, the computational cost scales as O(N³), where N is the number of basis functions +- For LCAO basis, the computational cost is generally lower than for plane wave basis +- The accuracy of hybrid functional calculations depends on the choice of functional and basis set +- For large systems, consider using the HSE06 functional with screened exchange, which is more computationally efficient than PBE0 +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set, k-point sampling, and other parameters diff --git a/examples/16_stress/runall.sh b/examples/20_hybrid/runall.sh similarity index 100% rename from examples/16_stress/runall.sh rename to examples/20_hybrid/runall.sh diff --git a/examples/20_hybrid_func/README b/examples/20_hybrid_func/README deleted file mode 100644 index 6ecc753e43..0000000000 --- a/examples/20_hybrid_func/README +++ /dev/null @@ -1,7 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -These examples show how to hybrid functional calculation in ABACUS. diff --git a/examples/20_hybrid_func/lcao_Si2/INPUT b/examples/20_hybrid_func/lcao_Si2/INPUT deleted file mode 100644 index e95857f145..0000000000 --- a/examples/20_hybrid_func/lcao_Si2/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -nbands 5 -nspin 1 -calculation scf -basis_type lcao -ks_solver genelpa -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 -gamma_only 0 -symmetry 1 -smearing_method gauss -mixing_type broyden -mixing_beta 0.4 - -dft_functional hse - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/20_hybrid_func/pw_Si2/INPUT b/examples/20_hybrid_func/pw_Si2/INPUT deleted file mode 100644 index 7e97df18ee..0000000000 --- a/examples/20_hybrid_func/pw_Si2/INPUT +++ /dev/null @@ -1,32 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -nbands 4 -nspin 1 -calculation scf -basis_type pw -ks_solver dav -ecutwfc 50 -scf_thr 1e-9 -scf_nmax 100 -gamma_only 0 -symmetry -1 -smearing_method fixed -mixing_type broyden -mixing_beta 0.7 - -dft_functional hse - -# init_wfc file -# init_chg file - -pseudo_mesh 1 -pseudo_rcut 10 - -# out_wfc_pw 1 -# out_chg 1 - -exx_hybrid_alpha 0.25 - -cal_stress 1 -# cal_force 1 diff --git a/examples/21_deepks/01_pw_H2O/INPUT b/examples/21_deepks/01_pw_H2O/INPUT new file mode 100644 index 0000000000..d242fd6da1 --- /dev/null +++ b/examples/21_deepks/01_pw_H2O/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation gen_bessel +nbands 6 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type pw +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.015 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + +#Parameters (6. Bessel function) +bessel_descriptor_lmax 2 +bessel_descriptor_rcut 5 +bessel_descriptor_tolerence 1.0e-12 + + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/10_hs_matrix/out_hs_gammaonly/KPT b/examples/21_deepks/01_pw_H2O/KPT similarity index 100% rename from examples/10_hs_matrix/out_hs_gammaonly/KPT rename to examples/21_deepks/01_pw_H2O/KPT diff --git a/examples/21_deepks/pw_H2O/STRU b/examples/21_deepks/01_pw_H2O/STRU similarity index 100% rename from examples/21_deepks/pw_H2O/STRU rename to examples/21_deepks/01_pw_H2O/STRU diff --git a/examples/21_deepks/pw_H2O/descriptor.dat.bak b/examples/21_deepks/01_pw_H2O/descriptor.dat.bak similarity index 100% rename from examples/21_deepks/pw_H2O/descriptor.dat.bak rename to examples/21_deepks/01_pw_H2O/descriptor.dat.bak diff --git a/examples/21_deepks/pw_H2O/logout.bak b/examples/21_deepks/01_pw_H2O/logout.bak similarity index 100% rename from examples/21_deepks/pw_H2O/logout.bak rename to examples/21_deepks/01_pw_H2O/logout.bak diff --git a/examples/21_deepks/pw_H2O/run.sh b/examples/21_deepks/01_pw_H2O/run.sh similarity index 100% rename from examples/21_deepks/pw_H2O/run.sh rename to examples/21_deepks/01_pw_H2O/run.sh diff --git a/examples/21_deepks/02_lcao_H2O/INPUT b/examples/21_deepks/02_lcao_H2O/INPUT new file mode 100644 index 0000000000..bcb79ebaf3 --- /dev/null +++ b/examples/21_deepks/02_lcao_H2O/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 16 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 5 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.015 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + +#Parameters (6.Deepks) +cal_force 1 +test_force 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model model.ptg +deepks_bandgap 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/21_deepks/lcao_H2O/KPT b/examples/21_deepks/02_lcao_H2O/KPT similarity index 100% rename from examples/21_deepks/lcao_H2O/KPT rename to examples/21_deepks/02_lcao_H2O/KPT diff --git a/examples/21_deepks/lcao_H2O/STRU b/examples/21_deepks/02_lcao_H2O/STRU similarity index 100% rename from examples/21_deepks/lcao_H2O/STRU rename to examples/21_deepks/02_lcao_H2O/STRU diff --git a/examples/21_deepks/lcao_H2O/jle.orb b/examples/21_deepks/02_lcao_H2O/jle.orb similarity index 100% rename from examples/21_deepks/lcao_H2O/jle.orb rename to examples/21_deepks/02_lcao_H2O/jle.orb diff --git a/examples/21_deepks/lcao_H2O/model.ptg b/examples/21_deepks/02_lcao_H2O/model.ptg similarity index 100% rename from examples/21_deepks/lcao_H2O/model.ptg rename to examples/21_deepks/02_lcao_H2O/model.ptg diff --git a/examples/21_deepks/lcao_CsPbI3/run.sh b/examples/21_deepks/02_lcao_H2O/run.sh similarity index 100% rename from examples/21_deepks/lcao_CsPbI3/run.sh rename to examples/21_deepks/02_lcao_H2O/run.sh diff --git a/examples/21_deepks/03_lcao_CsPbI3/INPUT b/examples/21_deepks/03_lcao_CsPbI3/INPUT new file mode 100644 index 0000000000..499726f72d --- /dev/null +++ b/examples/21_deepks/03_lcao_CsPbI3/INPUT @@ -0,0 +1,39 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-7 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +kspacing 0.1 ### Abacus will generate/overwrite a KPT file when kspacing is used. + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.0015 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + +#Parameters (6.Deepks) +deepks_scf 1 +deepks_model model.ptg + +#Parameters (7.SOC) +lspinorb 1 + + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/21_deepks/lcao_CsPbI3/STRU b/examples/21_deepks/03_lcao_CsPbI3/STRU similarity index 100% rename from examples/21_deepks/lcao_CsPbI3/STRU rename to examples/21_deepks/03_lcao_CsPbI3/STRU diff --git a/examples/21_deepks/lcao_CsPbI3/jle.orb b/examples/21_deepks/03_lcao_CsPbI3/jle.orb similarity index 100% rename from examples/21_deepks/lcao_CsPbI3/jle.orb rename to examples/21_deepks/03_lcao_CsPbI3/jle.orb diff --git a/examples/21_deepks/lcao_CsPbI3/model.ptg b/examples/21_deepks/03_lcao_CsPbI3/model.ptg similarity index 100% rename from examples/21_deepks/lcao_CsPbI3/model.ptg rename to examples/21_deepks/03_lcao_CsPbI3/model.ptg diff --git a/examples/21_deepks/lcao_H2O/run.sh b/examples/21_deepks/03_lcao_CsPbI3/run.sh similarity index 100% rename from examples/21_deepks/lcao_H2O/run.sh rename to examples/21_deepks/03_lcao_CsPbI3/run.sh diff --git a/examples/21_deepks/README b/examples/21_deepks/README index 491f71ffdc..e0c86034b3 100644 --- a/examples/21_deepks/README +++ b/examples/21_deepks/README @@ -4,19 +4,95 @@ / /*******************************************************************************/ -Here are three examples: +# DeePKS Examples -1. Generate projectors (a series of bessel functions) for DeePKS. \ -A file named `jle.orb` will be generated which contains the projectors. +This directory contains examples for performing Deep Learning for Density Functional Theory (DeePKS) calculations in ABACUS. - - see pw_H2O +## What is DeePKS? -2. A scf calculation with a trained DeePKS model loaded. A few .npy files will \ -be generated which are for DeePKS training only. The total energy and \ -force will be output in a way as a normal SCF job does. +DeePKS is a machine learning approach that combines the accuracy of quantum mechanics calculations with the efficiency of machine learning. It uses deep neural networks to learn the exchange-correlation functional from reference data, providing accurate electronic structure calculations at a fraction of the computational cost of traditional DFT methods. - - see lcao_H2O +### Key Features: +- Combines the accuracy of high-level quantum chemistry methods with the efficiency of DFT +- Reduces computational cost for large systems +- Maintains the same input/output interface as traditional DFT calculations +- Can be applied to both molecular and periodic systems +- Supports spin-orbit coupling (SOC) calculations -3. A scf calculation with a trained DeePKS model loaded and with SOC effect taken into account. The total energy and bands will be output in a way as a normal SCF+SOC job does. +## Examples Included - - see lcao_CsPbI3 \ No newline at end of file +### 1. 01_pw_H2O +- **System**: Water molecule (H2O) +- **Basis**: Plane wave (PW) +- **Purpose**: Generates projectors (a series of Bessel functions) for DeePKS +- **Output**: A file named `jle.orb` containing the projectors + +### 2. 02_lcao_H2O +- **System**: Water molecule (H2O) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Performs SCF calculation with a trained DeePKS model loaded +- **Output**: Energy, forces, and .npy files for DeePKS training + +### 3. 03_lcao_CsPbI3 +- **System**: Cesium lead iodide (CsPbI3) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Performs SCF calculation with a trained DeePKS model and spin-orbit coupling (SOC) effect +- **Output**: Energy, forces, and band structure + +## Input Files + +Each example directory contains the following files: + +- `INPUT`: Contains the DeePKS calculation parameters +- `KPT`: Defines the k-point sampling +- `STRU`: Describes the atomic structure +- `run.sh`: Script to run the calculation +- `jle.orb` (in 02_lcao_H2O and 03_lcao_CsPbI3): Contains the projectors for DeePKS +- `model.ptg` (in 02_lcao_H2O and 03_lcao_CsPbI3): Trained DeePKS model + +## Key Parameters in INPUT + +The INPUT files include specific parameters for DeePKS calculations: + +- `deepks`: Set to '1' to enable DeePKS calculation +- `deepks_model`: Path to the trained DeePKS model file +- `deepks_jle`: Path to the projectors file (`jle.orb`) +- `deepks_out_descriptor`: Set to '1' to output descriptors for training +- `lspinorb`: Set to '1' to enable spin-orbit coupling (in 03_lcao_CsPbI3) + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/21_deepks/01_pw_H2O + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. For the complete workflow, run all examples in order: + - First 01_pw_H2O to generate projectors + - Then 02_lcao_H2O or 03_lcao_CsPbI3 to use the trained model + +## Output Files + +### From 01_pw_H2O: +- `jle.orb`: Contains the Bessel function projectors for DeePKS + +## Training DeePKS Models + +To train your own DeePKS model: + +1. Generate descriptors using calculations with `deepks_out_descriptor` set to '1' +2. Use the DeePKS training code to train a model on these descriptors +3. Use the trained model in subsequent calculations by setting `deepks_model` to the path of the trained model file + +## Notes + +- The examples use pre-trained models for demonstration purposes +- For your own systems, you will need to generate projectors and train your own models +- DeePKS calculations require additional dependencies compared to traditional DFT calculations +- The accuracy of DeePKS results depends on the quality and quantity of the training data +- For SOC calculations, ensure that the trained model was trained on data that includes SOC effects diff --git a/examples/21_deepks/lcao_CsPbI3/INPUT b/examples/21_deepks/lcao_CsPbI3/INPUT deleted file mode 100644 index 95219a13fd..0000000000 --- a/examples/21_deepks/lcao_CsPbI3/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix abacus -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -symmetry 0 - -#Parameters (2.Iteration) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-7 -scf_nmax 50 - -#Parameters (3.Basis) -basis_type lcao -kspacing 0.1 ### Abacus will generate/overwrite a KPT file when kspacing is used. - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.0015 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - -#Parameters (6.Deepks) -deepks_scf 1 -deepks_model model.ptg - -#Parameters (7.SOC) -lspinorb 1 - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/21_deepks/lcao_H2O/INPUT b/examples/21_deepks/lcao_H2O/INPUT deleted file mode 100644 index ea99ce03b3..0000000000 --- a/examples/21_deepks/lcao_H2O/INPUT +++ /dev/null @@ -1,38 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix abacus -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 16 -symmetry 0 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 5 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 0 - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - -#Parameters (6.Deepks) -cal_force 1 -test_force 1 -deepks_out_labels 1 -deepks_scf 1 -deepks_model model.ptg -deepks_bandgap 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/21_deepks/pw_H2O/INPUT b/examples/21_deepks/pw_H2O/INPUT deleted file mode 100644 index f0ae746b3b..0000000000 --- a/examples/21_deepks/pw_H2O/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix abacus -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation gen_bessel -nbands 6 -symmetry 0 - -#Parameters (2.Iteration) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 50 - -#Parameters (3.Basis) -basis_type pw -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - -#Parameters (6. Bessel function) -bessel_descriptor_lmax 2 -bessel_descriptor_rcut 5 -bessel_descriptor_tolerence 1.0e-12 - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/22_rt-tddft/01_H2_length_gauge/INPUT b/examples/22_rt-tddft/01_H2_length_gauge/INPUT new file mode 100644 index 0000000000..99d7386a82 --- /dev/null +++ b/examples/22_rt-tddft/01_H2_length_gauge/INPUT @@ -0,0 +1,52 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix H2_absoprion +calculation md +esolver_type tddft +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gauss + +#Parameters (5.MD Parameters) +md_type nve +md_nstep 1000 +md_dt 0.005 +md_tfirst 0 + +#Parameters (6.Efield Parameters) +td_vext 1 +td_stype 0 + +td_tstart 1 +td_tend 1000 + +td_vext_dire 3 3 +td_ttype 0 0 +td_gauss_freq 3.66 1.22 +td_gauss_phase 0.0 0.0 +td_gauss_sigma 0.2 0.2 +td_gauss_t0 300 300 +td_gauss_amp 0.01 0.01 + +#Parameters (7.Output) +out_chg 1 +out_efield 1 +out_dipole 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_length/KPT b/examples/22_rt-tddft/01_H2_length_gauge/KPT similarity index 100% rename from examples/22_rt-tddft/Absoption_spectrum/H2_length/KPT rename to examples/22_rt-tddft/01_H2_length_gauge/KPT diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_length/STRU b/examples/22_rt-tddft/01_H2_length_gauge/STRU similarity index 100% rename from examples/22_rt-tddft/Absoption_spectrum/H2_length/STRU rename to examples/22_rt-tddft/01_H2_length_gauge/STRU diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_length/run.sh b/examples/22_rt-tddft/01_H2_length_gauge/run.sh similarity index 100% rename from examples/22_rt-tddft/Absoption_spectrum/H2_length/run.sh rename to examples/22_rt-tddft/01_H2_length_gauge/run.sh diff --git a/examples/22_rt-tddft/02_H2_velocity_gauge/INPUT b/examples/22_rt-tddft/02_H2_velocity_gauge/INPUT new file mode 100644 index 0000000000..b388f7dfa2 --- /dev/null +++ b/examples/22_rt-tddft/02_H2_velocity_gauge/INPUT @@ -0,0 +1,54 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix H2_absoprion +calculation md +esolver_type tddft +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gauss + +#Parameters (5.MD Parameters) +md_type nve +md_nstep 1000 +md_dt 0.005 +md_tfirst 0 + +#Parameters (6.Efield Parameters) +td_vext 1 +td_stype 1 + +td_tstart 1 +td_tend 1000 +td_lcut1 0.01 +td_lcut2 0.99 + +td_vext_dire 3 3 +td_ttype 0 0 +td_gauss_freq 3.66 1.22 +td_gauss_phase 0.0 0.0 +td_gauss_sigma 0.2 0.2 +td_gauss_t0 300 300 +td_gauss_amp 0.01 0.01 + +#Parameters (7.Output) +out_chg 1 +out_efield 1 +out_dipole 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_velocity/KPT b/examples/22_rt-tddft/02_H2_velocity_gauge/KPT similarity index 100% rename from examples/22_rt-tddft/Absoption_spectrum/H2_velocity/KPT rename to examples/22_rt-tddft/02_H2_velocity_gauge/KPT diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_velocity/STRU b/examples/22_rt-tddft/02_H2_velocity_gauge/STRU similarity index 100% rename from examples/22_rt-tddft/Absoption_spectrum/H2_velocity/STRU rename to examples/22_rt-tddft/02_H2_velocity_gauge/STRU diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_velocity/run.sh b/examples/22_rt-tddft/02_H2_velocity_gauge/run.sh similarity index 100% rename from examples/22_rt-tddft/Absoption_spectrum/H2_velocity/run.sh rename to examples/22_rt-tddft/02_H2_velocity_gauge/run.sh diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_length/INPUT b/examples/22_rt-tddft/Absoption_spectrum/H2_length/INPUT deleted file mode 100644 index e586030e33..0000000000 --- a/examples/22_rt-tddft/Absoption_spectrum/H2_length/INPUT +++ /dev/null @@ -1,50 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix H2_absoprion -calculation md -esolver_type tddft -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 0 - -#Parameters (4.Smearing) -smearing_method gauss - -#Parameters (5.MD Parameters) -md_type nve -md_nstep 1000 -md_dt 0.005 -md_tfirst 0 - -#Parameters (6.Efield Parameters) -td_vext 1 -td_stype 0 - -td_tstart 1 -td_tend 1000 - -td_vext_dire 3 3 -td_ttype 0 0 -td_gauss_freq 3.66 1.22 -td_gauss_phase 0.0 0.0 -td_gauss_sigma 0.2 0.2 -td_gauss_t0 300 300 -td_gauss_amp 0.01 0.01 - -#Parameters (7.Output) -out_chg 1 -out_efield 1 -out_dipole 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/22_rt-tddft/Absoption_spectrum/H2_velocity/INPUT b/examples/22_rt-tddft/Absoption_spectrum/H2_velocity/INPUT deleted file mode 100644 index 370752661f..0000000000 --- a/examples/22_rt-tddft/Absoption_spectrum/H2_velocity/INPUT +++ /dev/null @@ -1,52 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix H2_absoprion -calculation md -esolver_type tddft -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 0 - -#Parameters (4.Smearing) -smearing_method gauss - -#Parameters (5.MD Parameters) -md_type nve -md_nstep 1000 -md_dt 0.005 -md_tfirst 0 - -#Parameters (6.Efield Parameters) -td_vext 1 -td_stype 1 - -td_tstart 1 -td_tend 1000 -td_lcut1 0.01 -td_lcut2 0.99 - -td_vext_dire 3 3 -td_ttype 0 0 -td_gauss_freq 3.66 1.22 -td_gauss_phase 0.0 0.0 -td_gauss_sigma 0.2 0.2 -td_gauss_t0 300 300 -td_gauss_amp 0.01 0.01 - -#Parameters (7.Output) -out_chg 1 -out_efield 1 -out_dipole 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/22_rt-tddft/Absoption_spectrum/README b/examples/22_rt-tddft/Absoption_spectrum/README deleted file mode 100644 index 43e7689049..0000000000 --- a/examples/22_rt-tddft/Absoption_spectrum/README +++ /dev/null @@ -1,10 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -Here are two examples of how to calculate the absorption spectrum of a molecular system. -Two different Gaussian wave packets are applied to the z-axis, giving a exmaple of how to apply a complex E-field. -By setting 'out_dipole' to '1', you can get the dipole moment of the system. Then you can get the absorption spectrum by Fourier transform of the dipole moment. -In a real calculation, you should use a larger 'md_nstep' to get a better spectrum ,usually 5000 or more(relevent to your frequency). diff --git a/examples/22_rt-tddft/README b/examples/22_rt-tddft/README index c026dffe9a..55d36cc06e 100644 --- a/examples/22_rt-tddft/README +++ b/examples/22_rt-tddft/README @@ -1,7 +1,93 @@ -These examples show how to do a real-time tddft calculation. -One can set 'calculation' to be 'md' and 'esolver_type' to be 'tddft' to do TDDFT calculation. +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ -A time-dependent E-field can be applied by setting 'td_vext' to '1'. -- For non-periodic system, you could set 'stype' to '0' to do length gauge calculation, which would be faster. -- For periodic system, you could set 'stype' to '1' to do velocity gauge calculation. -Velocity gauge has not been fully tested yet, so be careful about its results. +# RT-TDDFT Examples + +This directory contains examples for performing Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) calculations in ABACUS. + +## What is RT-TDDFT? + +Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) is a computational method used to study the time evolution of electronic systems in response to external perturbations, such as time-dependent electric fields. Unlike linear response TDDFT (LR-TDDFT), RT-TDDFT directly solves the time-dependent Kohn-Sham equations, allowing for the study of non-linear responses and time-dependent phenomena. + +### Key Features: +- Simulates the time evolution of electronic systems +- Studies non-linear responses to strong external fields +- Calculates absorption spectra through Fourier transform of dipole moment +- Provides insights into charge dynamics and electronic excitations +- Can model pump-probe experiments and other time-dependent processes + +## Examples Included + +### 1. 01_H2_length_gauge +- **System**: Hydrogen molecule (H2) +- **Gauge**: Length gauge +- **Purpose**: Demonstrates RT-TDDFT calculation using length gauge for a molecular system +- **Advantage**: Faster for non-periodic systems + +### 2. 02_H2_velocity_gauge +- **System**: Hydrogen molecule (H2) +- **Gauge**: Velocity gauge +- **Purpose**: Demonstrates RT-TDDFT calculation using velocity gauge for a molecular system +- **Advantage**: Suitable for periodic systems + +## Input Files + +Each example directory contains the following files: + +- `INPUT`: Contains the RT-TDDFT calculation parameters +- `KPT`: Defines the k-point sampling +- `STRU`: Describes the atomic structure +- `run.sh`: Script to run the calculation + +## Key Parameters in INPUT + +The INPUT files include specific parameters for RT-TDDFT calculations: + +- `calculation`: Set to 'md' for molecular dynamics/RT-TDDFT +- `esolver_type`: Set to 'tddft' to enable TDDFT calculation +- `td_vext`: Set to '1' to apply a time-dependent electric field +- `stype`: Gauge type (0 for length gauge, 1 for velocity gauge) +- `out_dipole`: Set to '1' to output dipole moment +- `md_nstep`: Number of time steps for the simulation +- `md_dt`: Time step size (in atomic units) + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/22_rt-tddft/01_H2_length_gauge + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files, particularly the dipole moment data which can be used to calculate the absorption spectrum. + +## Output Files + +After running the calculation, you will find the following key output files: + +- `dipole.dat`: Contains the time evolution of the dipole moment +- `running_md.log`: Log file for the MD/RT-TDDFT calculation +- Other standard ABACUS output files + +## Calculating Absorption Spectra + +To obtain the absorption spectrum from the RT-TDDFT calculation: + +1. Extract the dipole moment data from `dipole.dat` +2. Perform a Fourier transform on the dipole moment time series +3. The imaginary part of the Fourier transform gives the absorption spectrum + +## Notes + +- For accurate absorption spectra, use a larger `md_nstep` (typically 5000 or more) to capture sufficient frequency information +- Velocity gauge has not been fully tested yet, so use its results with caution +- The examples apply Gaussian wave packets along the z-axis to simulate a complex electric field +- RT-TDDFT calculations can be computationally intensive, especially for larger systems +- The accuracy of RT-TDDFT results depends on the choice of exchange-correlation functional and the time step size diff --git a/examples/23_sdft/01_pw_Si2/INPUT b/examples/23_sdft/01_pw_Si2/INPUT new file mode 100644 index 0000000000..42bf6eef9e --- /dev/null +++ b/examples/23_sdft/01_pw_Si2/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (General) +calculation scf +esolver_type sdft +pseudo_dir ../../../tests/PP_ORB +nbands 4 +nbands_sto 64 +nche_sto 100 +method_sto 1 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 20 +symmetry 1 +#Parameters (Smearing) +smearing_method fd +smearing_sigma 0.6 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/24_lr-tddft/lcao_Si2/KPT b/examples/23_sdft/01_pw_Si2/KPT similarity index 100% rename from examples/24_lr-tddft/lcao_Si2/KPT rename to examples/23_sdft/01_pw_Si2/KPT diff --git a/examples/23_sdft/pw_Si2/STRU b/examples/23_sdft/01_pw_Si2/STRU similarity index 100% rename from examples/23_sdft/pw_Si2/STRU rename to examples/23_sdft/01_pw_Si2/STRU diff --git a/examples/23_sdft/pw_Si2/run.sh b/examples/23_sdft/01_pw_Si2/run.sh similarity index 100% rename from examples/23_sdft/pw_Si2/run.sh rename to examples/23_sdft/01_pw_Si2/run.sh diff --git a/examples/23_sdft/02_pw_md_Al/INPUT b/examples/23_sdft/02_pw_md_Al/INPUT new file mode 100644 index 0000000000..6b5440b57d --- /dev/null +++ b/examples/23_sdft/02_pw_md_Al/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (General) +calculation md +esolver_type sdft +pseudo_dir ../../../tests/PP_ORB +nbands 0 +nbands_sto 64 +nche_sto 20 +method_sto 2 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 20 +scf_thr 1e-6 +symmetry 1 +#Parameters (Smearing) +smearing_method fd +smearing_sigma 7.34986072 +#Parameters (MD) +md_tfirst 1160400 +md_dt 0.2 +md_nstep 10 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/23_sdft/pw_md_Al/KPT b/examples/23_sdft/02_pw_md_Al/KPT similarity index 100% rename from examples/23_sdft/pw_md_Al/KPT rename to examples/23_sdft/02_pw_md_Al/KPT diff --git a/examples/23_sdft/pw_md_Al/STRU b/examples/23_sdft/02_pw_md_Al/STRU similarity index 100% rename from examples/23_sdft/pw_md_Al/STRU rename to examples/23_sdft/02_pw_md_Al/STRU diff --git a/examples/23_sdft/pw_md_Al/run.sh b/examples/23_sdft/02_pw_md_Al/run.sh similarity index 100% rename from examples/23_sdft/pw_md_Al/run.sh rename to examples/23_sdft/02_pw_md_Al/run.sh diff --git a/examples/23_sdft/README b/examples/23_sdft/README index e9e7d14ae8..934901e49b 100644 --- a/examples/23_sdft/README +++ b/examples/23_sdft/README @@ -1,42 +1,85 @@ -These are the simpleset example of SDFT +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ -- pw_Si2: - -Using mix stochastic-deterministic DFT (MDFT) to calculate the total -energy of Silicon(diamond) at the temperature of 0.6 Ry. +# SDFT Examples -Note: -(1) Three input files are required in this calculation: -INPUT(control parameters) -STRU(structures) -KPT(k points, here we use 8 points with symmetry open) +This directory contains examples for performing Stochastic Density Functional Theory (SDFT) calculations in ABACUS. -(2) This is a self-consistent calculations (default) with plane wave basis (default). -(3) The pseudopotential file is also needed, which appears in STRU file. +## What is SDFT? -Run the program(if permitted, otherwise please use a script to submit the job) -$ABACUS-path/ABACUS.fp_mpi-v1.0.1 +Stochastic Density Functional Theory (SDFT) is a computational method that combines deterministic and stochastic approaches to solve the Kohn-Sham equations. It is particularly useful for systems with a large number of electrons, where traditional deterministic DFT methods become computationally expensive. -Finish! Then you can see running_scf.log in OUT.ABACUS. -If you are not familiar with the parameters in INPUT, -please check in OUT.ABACUS/INPUT. +### Key Features: +- Combines deterministic and stochastic approaches for efficient electronic structure calculations +- Well-suited for large systems with many electrons +- Can handle finite temperature calculations +- Provides a way to study systems with strong electron correlations +- Supports both static and molecular dynamics simulations -- pw_md_Al: +## Examples Included -Using stochastic DFT to simulate 16-atom 2.7 g/cc Aluminum at the temperature of 100 eV. +### 1. 01_pw_Si2 +- **System**: Silicon (diamond structure) +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates mixed stochastic-deterministic DFT (MDFT) calculation for the total energy of Silicon at 0.6 Ry temperature +- **Key Features**: Self-consistent calculation with plane wave basis, symmetry turned off -Note: -(1) Three input files are required in this calculation: -INPUT(control parameters) -STRU(structures) -KPT(k points, here we use Gamma point.) +### 2. 02_pw_md_Al +- **System**: 16-atom Aluminum with density 2.7 g/cc +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates stochastic DFT for molecular dynamics simulation of Aluminum at 100 eV temperature +- **Key Features**: Molecular dynamics calculation with plane wave basis, Gamma point sampling -(2) This is a molecular-dynamics calculations (default) with plane wave basis (default). -(3) The pseudopotential file is also needed, which appears in STRU file. +## Input Files -Run the program(if permitted, otherwise please use a script to submit the job) -$ABACUS-path/ABACUS.fp_mpi-v1.0.1 +Each example directory contains the following files: -Finish! Then you can see running_scf.log in OUT.ABACUS. -If you are not familiar with the parameters in INPUT, -please check in OUT.ABACUS/INPUT. +- `INPUT`: Contains the SDFT calculation parameters +- `KPT`: Defines the k-point sampling +- `STRU`: Describes the atomic structure +- `run.sh`: Script to run the calculation + +## Key Parameters in INPUT + +The INPUT files include specific parameters for SDFT calculations: + +- `calculation`: Set to 'scf' for static calculation (01_pw_Si2) or 'md' for molecular dynamics (02_pw_md_Al) +- `smearing_method`: Set to 'gaussian' for finite temperature calculations +- `smearing_sigma`: Temperature in eV or Ry +- `esolver_type`: Set to 'sdft' to enable stochastic DFT +- `sdft_nblas`: Number of stochastic orbitals +- `sdft_nstep`: Number of stochastic steps +- `sdft_nbatch`: Number of batches for stochastic calculations + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/23_sdft/01_pw_Si2 + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log` (for 01_pw_Si2): Log file for the SCF calculation +- `running_md.log` (for 02_pw_md_Al): Log file for the MD calculation +- `STRU_*`: Contains the atomic positions at different time steps (for MD calculation) + +## Notes + +- SDFT calculations are particularly useful for large systems where traditional DFT methods become computationally prohibitive +- The accuracy of SDFT results depends on the number of stochastic orbitals (`sdft_nblas`) and the number of stochastic steps (`sdft_nstep`) +- For larger systems, you may need to increase the number of stochastic orbitals and steps for better convergence +- SDFT calculations can be parallelized efficiently, making them suitable for large-scale simulations +- The examples provided are for demonstration purposes; for production calculations, you should carefully adjust the parameters to balance accuracy and computational cost diff --git a/examples/23_sdft/pw_Si2/INPUT b/examples/23_sdft/pw_Si2/INPUT deleted file mode 100644 index 814d2e3fb3..0000000000 --- a/examples/23_sdft/pw_Si2/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -calculation scf -esolver_type sdft -pseudo_dir ../../../tests/PP_ORB -nbands 4 -nbands_sto 64 -nche_sto 100 -method_sto 1 -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 20 -symmetry 1 -#Parameters (Smearing) -smearing_method fd -smearing_sigma 0.6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/23_sdft/pw_md_Al/INPUT b/examples/23_sdft/pw_md_Al/INPUT deleted file mode 100644 index fd183d0d97..0000000000 --- a/examples/23_sdft/pw_md_Al/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -calculation md -esolver_type sdft -pseudo_dir ../../../tests/PP_ORB -nbands 0 -nbands_sto 64 -nche_sto 20 -method_sto 2 -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 20 -scf_thr 1e-6 -symmetry 1 -#Parameters (Smearing) -smearing_method fd -smearing_sigma 7.34986072 -#Parameters (MD) -md_tfirst 1160400 -md_dt 0.2 -md_nstep 10 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/24_lr-tddft/01_lcao_Si2/INPUT b/examples/24_lr-tddft/01_lcao_Si2/INPUT new file mode 100644 index 0000000000..66350beece --- /dev/null +++ b/examples/24_lr-tddft/01_lcao_Si2/INPUT @@ -0,0 +1,49 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 23 +symmetry -1 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 0 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.015 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +lr_nstates 10 # for test/debug, you can try a smaller one like 2 +xc_kernel lda +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 4 + +esolver_type ks-lr +out_alllog 1 +#out_wfc_lcao 1 +#out_chg 1 + +nvirt 19 +abs_wavelen_range 100 175 +abs_broadening 0.01 # in Ry +abs_gauge velocity ### velocity gauge is recommended for periodic systems + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/interface_ShengBTE/PW/2nd/KPT b/examples/24_lr-tddft/01_lcao_Si2/KPT similarity index 100% rename from examples/interface_ShengBTE/PW/2nd/KPT rename to examples/24_lr-tddft/01_lcao_Si2/KPT diff --git a/examples/24_lr-tddft/lcao_Si2/STRU b/examples/24_lr-tddft/01_lcao_Si2/STRU similarity index 100% rename from examples/24_lr-tddft/lcao_Si2/STRU rename to examples/24_lr-tddft/01_lcao_Si2/STRU diff --git a/examples/24_lr-tddft/02_lcao_H2O/INPUT b/examples/24_lr-tddft/02_lcao_H2O/INPUT new file mode 100644 index 0000000000..c995ece37b --- /dev/null +++ b/examples/24_lr-tddft/02_lcao_H2O/INPUT @@ -0,0 +1,50 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 23 +symmetry -1 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.015 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 + +lr_nstates 2 +xc_kernel lda +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 +# lr_unrestricted 1 ### use this to do TDUKS calculation for closeshell systems (openshell system will force TDUKS) + +esolver_type ks-lr +out_alllog 1 +# out_wfc_lcao 1 +# out_chg 1 + +nvirt 19 +abs_wavelen_range 40 180 +abs_broadening 0.01 +abs_gauge length + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/24_lr-tddft/lcao_H2O/STRU b/examples/24_lr-tddft/02_lcao_H2O/STRU similarity index 100% rename from examples/24_lr-tddft/lcao_H2O/STRU rename to examples/24_lr-tddft/02_lcao_H2O/STRU diff --git a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/24_lr-tddft/H2-RI-J-aims-benchmark/INPUT deleted file mode 100644 index 3098a45fb1..0000000000 --- a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/INPUT +++ /dev/null @@ -1,44 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix aims-benchmark-tdhf -pseudo_dir /home/fortneu49/LR-TDDFT/abacus-develop/tests/PP_ORB -orbital_dir /home/fortneu49/LR-TDDFT/abacus-develop/tests/PP_ORB -calculation scf -nbands 4 -symmetry 0 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -nspin 2 - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0.0 - - -exx_real_number 1 -lr_nstates 3 -nvirt 3 -xc_kernel hf -lr_solver lapack - -esolver_type lr -ri_hartree_benchmark aims -aims_nbasis 5 -read_file_dir aims-files - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/STRU b/examples/24_lr-tddft/H2-RI-J-aims-benchmark/STRU deleted file mode 100644 index 901e13c10c..0000000000 --- a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -H 1.008 H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -H_gga_8au_60Ry_2s1p.orb - -LATTICE_CONSTANT -1.889725989 - -LATTICE_VECTORS -30 0 0 -0 30 0 -0 0 30 - -ATOMIC_POSITIONS -Cartesian - -H -0 -2 -0 0 10.37 0 0 0 -0 0 9.63 0 0 0 \ No newline at end of file diff --git a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt b/examples/24_lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt deleted file mode 100644 index 94eb855073..0000000000 --- a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt +++ /dev/null @@ -1,109 +0,0 @@ -2 1 -1 1 0 0 0 -5 5 18 -0 -0 -0 -0 -0 -0 -0.230626 0.135762 0.10707 -0 0 0 0 -0 -0 0 -0 0.242585 -0 -0 0 -0 -0 0 -0.191217 -7.31941e-10 4.43558e-09 -0 0 0 -0 0 -0 0 0 -3.29021e-10 --0.139801 -0 0 -0.0641414 -0 -0 0 0 -0 -0 -0 -0 -0 -0 0.081299 0 0 -0 --0 -0.139801 0 -0 -0.0641414 -0 -0 -0 0 0 -0 -0 -0 0 0 0.081299 0 -0 -0 0 -0.139801 0 -0 -0.0641414 -0 0 -0 0 -0 -0 -0 -0 -0 -0 0.081299 -0 -0 -0 0 -0 -0 0 -0.191217 -7.31941e-10 4.43558e-09 -0 0 0 -0 0 -0 0 0 -3.29021e-10 -0 -0 -0 -0 -0 -0 -0.270925 0.0250371 0.10707 -0 0 0 -0 0 -0 0 -0 0.242585 --0.094218 -0 0 0.0193009 -0 -0 0 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.999903141424166 0 0 0 0 0 0 0 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.439321319566164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.999903141424166 0 0 0 0 0 0 0 0 0 --0.077446528646863 0 0 0 0 0 -0.173051579127074 0 0 0 0 0 0 0 0 0 0 0 0 0 0.005945303645490 0 0 0 0 0 0 0 0.747897068046500 0 0 0 0 0 0 0 -0.000025344871417 0 0 0 0 0 -0.000026214418556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.999917563428314 0 0 0 0 0 0 0 -0 0 -0.241567160302167 0 0 0 0 0 -0.102255661888820 0 0 0 -0.194981874223813 0 0.366915894632714 0 0.279273984845310 0 0 0 0 0 -0.132248255104124 0 0 0 0 0 0 0 0.489820975898827 0 0 0 0.003302843029879 0 0 0 -0.000025344871417 0 0 0 0 0 -0.000026214418556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.999917563428314 0 0 0 0 0 -0 0 0 0 -0.077446528646863 0 0 0 0 0 -0.173051579127074 0 0 0 0 0 0 0 0 0 0 0 0 0 0.005945303645490 0 0 0 0 0 0 0 0.747897068046500 0 0 0 0 0 0 0 -0.000025344871417 0 0 0 0 0 -0.000026214418556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.999917563428314 0 0 0 -0 0 0.014493538980845 0 0 0 0 0 -0.047491755742050 0 0 0 0.005914628127811 0 0.040305585568737 0 0.121788779647321 0 0 0 0 0 0.031834235652224 0 0 0 0 0 0 0 -0.003302843029879 0 0 0 0.926307006055282 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000003886804203 0 0.000018713460088 0 0.000040850595714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.999966592007544 0 diff --git a/examples/24_lr-tddft/README b/examples/24_lr-tddft/README new file mode 100644 index 0000000000..ccf8f5d011 --- /dev/null +++ b/examples/24_lr-tddft/README @@ -0,0 +1,75 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +# LR-TDDFT Examples + +This directory contains examples for performing Linear Response Time-Dependent Density Functional Theory (LR-TDDFT) calculations in ABACUS. + +## What is LR-TDDFT? + +Linear Response Time-Dependent Density Functional Theory (LR-TDDFT) is a computational method used to study the excited electronic states of molecules and solids. It is based on the linear response of the electron density to a time-dependent external perturbation, such as an electric field. + +### Key Features: +- Calculates electronic excitation energies (excitation spectra) +- Computes oscillator strengths for electronic transitions +- Provides insights into electronic structure and optical properties +- Can be used to study absorption spectra, emission spectra, and other optical phenomena + +## Examples Included + +### 1. 01_lcao_Si2 +- **System**: Silicon dimer (Si₂) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates LR-TDDFT calculation for a simple semiconductor system + +### 2. 02_lcao_H2O +- **System**: Water molecule (H₂O) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates LR-TDDFT calculation for a small molecule + +## Input Files + +Each example directory contains the following files: + +- `INPUT`: Contains the LR-TDDFT calculation parameters +- `KPT`: Defines the k-point sampling +- `STRU`: Describes the atomic structure +- `OUT.abacus`: Directory containing calculation outputs + +## Key Parameters in INPUT + +The INPUT files include specific parameters for LR-TDDFT calculations: + +- `tddft`: Set to 1 to enable TDDFT calculation +- `tddft_nstates`: Number of excited states to calculate +- `tddft_ngridk`: Number of k-points for TDDFT calculation +- `tddft_scf_thr`: Convergence threshold for TDDFT iterations + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /home/510Group/2_abacus/abacus-mc/examples/24_lr-tddft/01_lcao_Si2 + ``` + +2. Run ABACUS: + ```bash + abacus + ``` + +3. Check the output in the `OUT.abacus` directory, particularly the TDDFT results in `TDDFT.dat`. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.abacus` directory: + +- `running_tddft.log`: Log file for the TDDFT calculation + +## Notes + +- The provided examples are for demonstration purposes. For research calculations, you should carefully converge parameters such as energy cutoff, basis set, and k-point sampling. +- LR-TDDFT calculations can be computationally intensive, especially for larger systems. +- The accuracy of LR-TDDFT results depends on the choice of exchange-correlation functional. Different functionals may yield different excitation energies. diff --git a/examples/24_lr-tddft/lcao_H2O/INPUT b/examples/24_lr-tddft/lcao_H2O/INPUT deleted file mode 100644 index 9a30e2de0c..0000000000 --- a/examples/24_lr-tddft/lcao_H2O/INPUT +++ /dev/null @@ -1,48 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix abacus -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 23 -symmetry -1 -nspin 2 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 - -lr_nstates 2 -xc_kernel lda -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 -# lr_unrestricted 1 ### use this to do TDUKS calculation for closeshell systems (openshell system will force TDUKS) - -esolver_type ks-lr -out_alllog 1 -# out_wfc_lcao 1 -# out_chg 1 - -nvirt 19 -abs_wavelen_range 40 180 -abs_broadening 0.01 -abs_gauge length - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/24_lr-tddft/lcao_Si2/INPUT b/examples/24_lr-tddft/lcao_Si2/INPUT deleted file mode 100644 index 62248494d4..0000000000 --- a/examples/24_lr-tddft/lcao_Si2/INPUT +++ /dev/null @@ -1,47 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix abacus -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 23 -symmetry -1 -nspin 2 - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 0 - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 - -lr_nstates 10 # for test/debug, you can try a smaller one like 2 -xc_kernel lda -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 4 - -esolver_type ks-lr -out_alllog 1 -#out_wfc_lcao 1 -#out_chg 1 - -nvirt 19 -abs_wavelen_range 100 175 -abs_broadening 0.01 # in Ry -abs_gauge velocity ### velocity gauge is recommended for periodic systems - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/25_vdw/si2-vdwd2/INPUT1 b/examples/25_vdw/01_vdw_D2_Si2/INPUT1 similarity index 87% rename from examples/25_vdw/si2-vdwd2/INPUT1 rename to examples/25_vdw/01_vdw_D2_Si2/INPUT1 index ca6a5489d7..f9c8f8da23 100644 --- a/examples/25_vdw/si2-vdwd2/INPUT1 +++ b/examples/25_vdw/01_vdw_D2_Si2/INPUT1 @@ -6,8 +6,7 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -ntype 1 +orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) ecutwfc 50 scf_nmax 100 diff --git a/examples/25_vdw/si2-vdwd2/INPUT2 b/examples/25_vdw/01_vdw_D2_Si2/INPUT2 similarity index 87% rename from examples/25_vdw/si2-vdwd2/INPUT2 rename to examples/25_vdw/01_vdw_D2_Si2/INPUT2 index dc3d7801d5..db11627ff7 100644 --- a/examples/25_vdw/si2-vdwd2/INPUT2 +++ b/examples/25_vdw/01_vdw_D2_Si2/INPUT2 @@ -6,8 +6,7 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -ntype 1 +orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) ecutwfc 50 scf_nmax 100 diff --git a/examples/25_vdw/si2-vdwd2/KPT b/examples/25_vdw/01_vdw_D2_Si2/KPT similarity index 100% rename from examples/25_vdw/si2-vdwd2/KPT rename to examples/25_vdw/01_vdw_D2_Si2/KPT diff --git a/examples/25_vdw/si2-vdwd2/STRU b/examples/25_vdw/01_vdw_D2_Si2/STRU similarity index 100% rename from examples/25_vdw/si2-vdwd2/STRU rename to examples/25_vdw/01_vdw_D2_Si2/STRU diff --git a/examples/25_vdw/si2-vdwd2/c6.txt b/examples/25_vdw/01_vdw_D2_Si2/c6.txt similarity index 100% rename from examples/25_vdw/si2-vdwd2/c6.txt rename to examples/25_vdw/01_vdw_D2_Si2/c6.txt diff --git a/examples/25_vdw/si2-vdwd2/run.sh b/examples/25_vdw/01_vdw_D2_Si2/run.sh similarity index 100% rename from examples/25_vdw/si2-vdwd2/run.sh rename to examples/25_vdw/01_vdw_D2_Si2/run.sh diff --git a/examples/25_vdw/si2-vdwd3/INPUT1 b/examples/25_vdw/02_vdw_D3_Si2/INPUT1 similarity index 93% rename from examples/25_vdw/si2-vdwd3/INPUT1 rename to examples/25_vdw/02_vdw_D3_Si2/INPUT1 index 09c40e8103..0eedf02e1a 100644 --- a/examples/25_vdw/si2-vdwd3/INPUT1 +++ b/examples/25_vdw/02_vdw_D3_Si2/INPUT1 @@ -5,7 +5,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 #Parameters (Accuracy) ecutwfc 50 scf_nmax 100 diff --git a/examples/25_vdw/si2-vdwd3/INPUT2 b/examples/25_vdw/02_vdw_D3_Si2/INPUT2 similarity index 93% rename from examples/25_vdw/si2-vdwd3/INPUT2 rename to examples/25_vdw/02_vdw_D3_Si2/INPUT2 index 1e7a68e5b4..9d4f958274 100644 --- a/examples/25_vdw/si2-vdwd3/INPUT2 +++ b/examples/25_vdw/02_vdw_D3_Si2/INPUT2 @@ -5,7 +5,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 #Parameters (Accuracy) ecutwfc 50 scf_nmax 100 diff --git a/examples/25_vdw/si2-vdwd3/INPUT3 b/examples/25_vdw/02_vdw_D3_Si2/INPUT3 similarity index 95% rename from examples/25_vdw/si2-vdwd3/INPUT3 rename to examples/25_vdw/02_vdw_D3_Si2/INPUT3 index 8a5a4e9a2c..c4a138ce2f 100644 --- a/examples/25_vdw/si2-vdwd3/INPUT3 +++ b/examples/25_vdw/02_vdw_D3_Si2/INPUT3 @@ -6,7 +6,6 @@ INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 #Parameters (Accuracy) ecutwfc 50 scf_nmax 100 diff --git a/examples/25_vdw/si2-vdwd3/KPT b/examples/25_vdw/02_vdw_D3_Si2/KPT similarity index 100% rename from examples/25_vdw/si2-vdwd3/KPT rename to examples/25_vdw/02_vdw_D3_Si2/KPT diff --git a/examples/25_vdw/si2-vdwd3/STRU b/examples/25_vdw/02_vdw_D3_Si2/STRU similarity index 100% rename from examples/25_vdw/si2-vdwd3/STRU rename to examples/25_vdw/02_vdw_D3_Si2/STRU diff --git a/examples/25_vdw/si2-vdwd3/run.sh b/examples/25_vdw/02_vdw_D3_Si2/run.sh similarity index 100% rename from examples/25_vdw/si2-vdwd3/run.sh rename to examples/25_vdw/02_vdw_D3_Si2/run.sh diff --git a/examples/25_vdw/README b/examples/25_vdw/README index 4d12d2944c..752c215424 100644 --- a/examples/25_vdw/README +++ b/examples/25_vdw/README @@ -4,15 +4,87 @@ / /*******************************************************************************/ -ABACUS provides three Grimme DFT-D methods, including D2, D3(0) and D3(BJ), -to describe van der Waals interactions. Among them, the D3 method has been -implemented in ABACUS based on the dftd3 program written by Stefan Grimme, -Stephan Ehrlich and Helge Krieg. - -The user can set the vdW-corrected methods in INPUT file with the parameter, -'vdw_method': - - none: the vdW corrections are not included - - d2: DFT-D2 method - - d3_0: DFT-D3(0) method - - d3_bj: DFT-D3(BJ) method +# van der Waals (vdW) Corrections Examples +This directory contains examples for performing density functional theory calculations with van der Waals (vdW) corrections in ABACUS. + +## What are van der Waals Interactions? + +Van der Waals interactions are weak intermolecular forces that exist between all atoms and molecules, regardless of their chemical bonding. These forces arise from fluctuations in electron density and are crucial for accurately describing the properties of many systems, including: + +- Molecular crystals +- Layered materials (e.g., graphene, transition metal dichalcogenides) +- Adsorption processes +- Biomolecular interactions +- Noble gas solids + +Traditional density functional theory (DFT) methods often underestimate these weak interactions, leading to inaccurate predictions of structural and energetic properties. + +## vdW Correction Methods in ABACUS + +ABACUS provides several Grimme DFT-D methods to describe van der Waals interactions: + +- **none**: No vdW corrections (default) +- **d2**: DFT-D2 method (Grimme, 2006) +- **d3_0**: DFT-D3(0) method (Grimme et al., 2010) +- **d3_bj**: DFT-D3(BJ) method with Becke-Johnson damping (Grimme et al., 2011) + +The D3 methods have been implemented in ABACUS based on the dftd3 program written by Stefan Grimme, Stephan Ehrlich, and Helge Krieg. + +## Examples Included + +### 1. 01_vdw_D2_Si2 +- **System**: Silicon dimer (Si2) +- **Purpose**: Demonstrates the use of DFT-D2 method for vdW corrections +- **Input Files**: + - `INPUT1`: LCAO basis calculation with D2 correction and manually set C6 parameters + - `INPUT2`: Plane wave basis calculation with D2 correction and manually set C6 parameters + - `c6.txt`: File containing manually set C6 parameters + +### 2. 02_vdw_D3_Si2 +- **System**: Silicon dimer (Si2) +- **Purpose**: Demonstrates the use of DFT-D3 methods for vdW corrections +- **Input Files**: + - `INPUT1`: LCAO basis calculation with D3(BJ) correction using SCAN functional + - `INPUT2`: Plane wave basis calculation with D3(BJ) correction using PBE functional + - `INPUT3`: LCAO basis calculation with D3(BJ) correction using PBE functional and manually set vdW parameters + +## Key Parameters in INPUT + +The INPUT files include specific parameters for vdW corrections: + +- `vdw_method`: Specifies the vdW correction method (none, d2, d3_0, d3_bj) +- `vdw_C6_file`: Path to the file containing manually set C6 parameters (for D2 method) +- `vdw_s6`: Scaling factor for the C6 term (for D3 methods) +- `vdw_s8`: Scaling factor for the C8 term (for D3 methods) +- `vdw_a1`: Scaling factor for the Becke-Johnson damping (for D3(BJ) method) +- `vdw_a2`: Scaling factor for the Becke-Johnson damping (for D3(BJ) method) + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/25_vdw/01_vdw_D2_Si2 + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log`: Log file for the SCF calculation + +## Notes + +- The vdW correction energy is included in the total energy reported in the output +- For D2 method, you can manually set C6 parameters in a separate file specified by `vdw_C6_file` +- For D3 methods, you can adjust the scaling parameters (`vdw_s6`, `vdw_s8`, `vdw_a1`, `vdw_a2`) for better performance on specific systems +- The accuracy of vdW corrections depends on the choice of exchange-correlation functional +- vdW corrections are particularly important for systems where dispersion interactions dominate, such as molecular crystals and layered materials +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set and k-point sampling diff --git a/examples/26_berryphase/pw_PbTiO3/INPUT-nscf-a b/examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-a similarity index 91% rename from examples/26_berryphase/pw_PbTiO3/INPUT-nscf-a rename to examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-a index c344e9ff15..e959b715e5 100644 --- a/examples/26_berryphase/pw_PbTiO3/INPUT-nscf-a +++ b/examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-a @@ -1,6 +1,5 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 symmetry -1 pw_diag_thr 1e-10 diff --git a/examples/26_berryphase/pw_PbTiO3/INPUT-nscf-b b/examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-b similarity index 91% rename from examples/26_berryphase/pw_PbTiO3/INPUT-nscf-b rename to examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-b index ef6c1984c7..e414078753 100644 --- a/examples/26_berryphase/pw_PbTiO3/INPUT-nscf-b +++ b/examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-b @@ -1,6 +1,5 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 symmetry -1 pw_diag_thr 1e-10 diff --git a/examples/26_berryphase/pw_PbTiO3/INPUT-nscf-c b/examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-c similarity index 91% rename from examples/26_berryphase/pw_PbTiO3/INPUT-nscf-c rename to examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-c index 2242ff889e..47cb53801a 100644 --- a/examples/26_berryphase/pw_PbTiO3/INPUT-nscf-c +++ b/examples/26_berryphase/01_pw_PbTiO3/INPUT-nscf-c @@ -1,6 +1,5 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 symmetry -1 pw_diag_thr 1e-10 diff --git a/examples/26_berryphase/pw_PbTiO3/INPUT-scf b/examples/26_berryphase/01_pw_PbTiO3/INPUT-scf similarity index 90% rename from examples/26_berryphase/pw_PbTiO3/INPUT-scf rename to examples/26_berryphase/01_pw_PbTiO3/INPUT-scf index 06e832dc83..0276d5656a 100644 --- a/examples/26_berryphase/pw_PbTiO3/INPUT-scf +++ b/examples/26_berryphase/01_pw_PbTiO3/INPUT-scf @@ -1,6 +1,5 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 scf_nmax 100 symmetry 0 diff --git a/examples/26_berryphase/lcao_PbTiO3/KPT-nscf-a b/examples/26_berryphase/01_pw_PbTiO3/KPT-nscf-a similarity index 100% rename from examples/26_berryphase/lcao_PbTiO3/KPT-nscf-a rename to examples/26_berryphase/01_pw_PbTiO3/KPT-nscf-a diff --git a/examples/26_berryphase/lcao_PbTiO3/KPT-nscf-b b/examples/26_berryphase/01_pw_PbTiO3/KPT-nscf-b similarity index 100% rename from examples/26_berryphase/lcao_PbTiO3/KPT-nscf-b rename to examples/26_berryphase/01_pw_PbTiO3/KPT-nscf-b diff --git a/examples/26_berryphase/lcao_PbTiO3/KPT-nscf-c b/examples/26_berryphase/01_pw_PbTiO3/KPT-nscf-c similarity index 100% rename from examples/26_berryphase/lcao_PbTiO3/KPT-nscf-c rename to examples/26_berryphase/01_pw_PbTiO3/KPT-nscf-c diff --git a/examples/26_berryphase/lcao_PbTiO3/KPT-scf b/examples/26_berryphase/01_pw_PbTiO3/KPT-scf similarity index 100% rename from examples/26_berryphase/lcao_PbTiO3/KPT-scf rename to examples/26_berryphase/01_pw_PbTiO3/KPT-scf diff --git a/examples/26_berryphase/pw_PbTiO3/STRU b/examples/26_berryphase/01_pw_PbTiO3/STRU similarity index 100% rename from examples/26_berryphase/pw_PbTiO3/STRU rename to examples/26_berryphase/01_pw_PbTiO3/STRU diff --git a/examples/26_berryphase/pw_PbTiO3/run.sh b/examples/26_berryphase/01_pw_PbTiO3/run.sh similarity index 100% rename from examples/26_berryphase/pw_PbTiO3/run.sh rename to examples/26_berryphase/01_pw_PbTiO3/run.sh diff --git a/examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-a b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-a similarity index 93% rename from examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-a rename to examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-a index 97520e857e..5891014778 100644 --- a/examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-a +++ b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-a @@ -1,7 +1,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 symmetry -1 calculation nscf diff --git a/examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-b b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-b similarity index 93% rename from examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-b rename to examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-b index 22e02eddba..749e4e9cbd 100644 --- a/examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-b +++ b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-b @@ -1,7 +1,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 symmetry -1 calculation nscf diff --git a/examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-c b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-c similarity index 93% rename from examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-c rename to examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-c index b2cdf5958e..0a329b9b59 100644 --- a/examples/26_berryphase/lcao_PbTiO3/INPUT-nscf-c +++ b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-nscf-c @@ -1,7 +1,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 symmetry -1 calculation nscf diff --git a/examples/26_berryphase/lcao_PbTiO3/INPUT-scf b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-scf similarity index 76% rename from examples/26_berryphase/lcao_PbTiO3/INPUT-scf rename to examples/26_berryphase/02_lcao_PbTiO3/INPUT-scf index 5b10dbcd05..897ea0c63b 100644 --- a/examples/26_berryphase/lcao_PbTiO3/INPUT-scf +++ b/examples/26_berryphase/02_lcao_PbTiO3/INPUT-scf @@ -1,11 +1,10 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 3 ecutwfc 50 -scf_nmax 100 +scf_nmax 100 symmetry 0 -scf_thr 1e-7 +scf_thr 1e-7 calculation scf basis_type lcao out_chg 1 diff --git a/examples/26_berryphase/pw_PbTiO3/KPT-nscf-a b/examples/26_berryphase/02_lcao_PbTiO3/KPT-nscf-a similarity index 100% rename from examples/26_berryphase/pw_PbTiO3/KPT-nscf-a rename to examples/26_berryphase/02_lcao_PbTiO3/KPT-nscf-a diff --git a/examples/26_berryphase/pw_PbTiO3/KPT-nscf-b b/examples/26_berryphase/02_lcao_PbTiO3/KPT-nscf-b similarity index 100% rename from examples/26_berryphase/pw_PbTiO3/KPT-nscf-b rename to examples/26_berryphase/02_lcao_PbTiO3/KPT-nscf-b diff --git a/examples/26_berryphase/pw_PbTiO3/KPT-nscf-c b/examples/26_berryphase/02_lcao_PbTiO3/KPT-nscf-c similarity index 100% rename from examples/26_berryphase/pw_PbTiO3/KPT-nscf-c rename to examples/26_berryphase/02_lcao_PbTiO3/KPT-nscf-c diff --git a/examples/26_berryphase/pw_PbTiO3/KPT-scf b/examples/26_berryphase/02_lcao_PbTiO3/KPT-scf similarity index 100% rename from examples/26_berryphase/pw_PbTiO3/KPT-scf rename to examples/26_berryphase/02_lcao_PbTiO3/KPT-scf diff --git a/examples/26_berryphase/lcao_PbTiO3/STRU b/examples/26_berryphase/02_lcao_PbTiO3/STRU similarity index 100% rename from examples/26_berryphase/lcao_PbTiO3/STRU rename to examples/26_berryphase/02_lcao_PbTiO3/STRU diff --git a/examples/26_berryphase/lcao_PbTiO3/run.sh b/examples/26_berryphase/02_lcao_PbTiO3/run.sh similarity index 100% rename from examples/26_berryphase/lcao_PbTiO3/run.sh rename to examples/26_berryphase/02_lcao_PbTiO3/run.sh diff --git a/examples/26_berryphase/README b/examples/26_berryphase/README index 966db416d9..d090e82a0b 100644 --- a/examples/26_berryphase/README +++ b/examples/26_berryphase/README @@ -4,14 +4,110 @@ / /*******************************************************************************/ -These examples show how to use Berry phase method. -It requires two steps of calculation: -1. Do the scf calculation and output the information of charge: - - set 'calculation' to 'scf' - - set 'out_chg' to '1' -2. Do the nscf calculation: - - set 'calculation' to 'nscf' - - set 'init_chg' to 'file' - - set 'berry_phase' to '1' - - set 'gdir' to '1' (or '2', or '3') - - set 'pw_diag_thr' to a suitable value when basis_type is 'pw' +# Berry Phase Examples + +This directory contains examples for performing Berry phase calculations in ABACUS. The Berry phase method is used to calculate polarization, orbital magnetization, and other topological properties of materials. + +## What is Berry Phase? + +The Berry phase is a geometric phase acquired by a quantum system as it evolves adiabatically around a closed path in parameter space. In condensed matter physics, it is used to calculate: + +- **Polarization**: Electric polarization of crystals +- **Orbital magnetization**: Magnetization due to orbital motion of electrons +- **Topological invariants**: Such as Chern numbers and Z₂ invariants +- **Anomalous Hall effect**: Hall conductivity in topological materials +- **Piezoelectric response**: Relationship between stress and electric polarization + +## Berry Phase Calculations in ABACUS + +ABACUS implements the Berry phase method for calculating electric polarization. The calculation requires two steps: + +1. **Self-consistent field (SCF) calculation**: + - Set `calculation` to `scf` + - Set `out_chg` to `1` to output charge density information + +2. **Non-self-consistent field (NSCF) calculation**: + - Set `calculation` to `nscf` + - Set `init_chg` to `file` to read the charge density from the SCF calculation + - Set `berry_phase` to `1` to enable Berry phase calculation + - Set `gdir` to `1`, `2`, or `3` to specify the direction of polarization (x, y, or z) + - For plane wave basis, set `pw_diag_thr` to a suitable value for better convergence + +## Examples Included + +### 1. 01_pw_PbTiO3 +- **System**: Lead titanate (PbTiO3) +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates Berry phase calculation for polarization using plane wave basis +- **Input Files**: + - `INPUT-scf`: SCF calculation to generate charge density + - `INPUT-nscf-a`: NSCF calculation for polarization along direction 1 (x) + - `INPUT-nscf-b`: NSCF calculation for polarization along direction 2 (y) + - `INPUT-nscf-c`: NSCF calculation for polarization along direction 3 (z) + - Corresponding KPT files for each calculation + +### 2. 02_lcao_PbTiO3 +- **System**: Lead titanate (PbTiO3) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates Berry phase calculation for polarization using LCAO basis +- **Input Files**: + - `INPUT-scf`: SCF calculation to generate charge density + - `INPUT-nscf-a`: NSCF calculation for polarization along direction 1 (x) + - `INPUT-nscf-b`: NSCF calculation for polarization along direction 2 (y) + - `INPUT-nscf-c`: NSCF calculation for polarization along direction 3 (z) + - Corresponding KPT files for each calculation + +## Key Parameters in INPUT + +### For SCF Calculation: +- `calculation`: Set to `scf` +- `out_chg`: Set to `1` to output charge density +- `basis_type`: Set to `pw` or `lcao` depending on the basis set + +### For NSCF Calculation: +- `calculation`: Set to `nscf` +- `init_chg`: Set to `file` to read charge density from SCF calculation +- `berry_phase`: Set to `1` to enable Berry phase calculation +- `gdir`: Set to `1`, `2`, or `3` to specify the polarization direction +- `pw_diag_thr`: Set to a small value (e.g., 1e-10) for plane wave basis + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/26_berryphase/01_pw_PbTiO3 + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. The script will automatically run the SCF calculation followed by the NSCF calculations for all three directions. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `berryphase.out`: Contains the Berry phase and polarization results +- `running_scf.log`: Log file for the SCF calculation +- `running_nscf.log`: Log file for the NSCF calculation + +## Interpreting Results + +The polarization is calculated as: + + P = rac{e}{(2i)^3} um_{n,k} angle u_{n,k} | i +abla_k | u_{n,k} +angle + +where u_{n,k} are the periodic parts of the Bloch wavefunctions. The result is typically reported in units of e/ ext{Å}^2 or u ext{C}/ ext{cm}^2 . + +## Notes + +- Berry phase calculations require a well-converged charge density, so ensure that the SCF calculation is properly converged +- For accurate results, use a sufficiently dense k-point mesh in both SCF and NSCF calculations +- The choice of basis set (PW or LCAO) affects the accuracy and computational cost of the calculation +- Polarization is a bulk property, so ensure that the unit cell is properly defined +- The examples use PbTiO₃, which is a ferroelectric material with spontaneous polarization +- For systems with symmetry, you can use symmetry operations to reduce the number of k-points needed diff --git a/examples/27_fixed_occ/INPUT b/examples/27_fixed_occ/INPUT deleted file mode 100644 index fe015ce0cd..0000000000 --- a/examples/27_fixed_occ/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -nbands 220 -scf_nmax 400 -scf_thr 1e-08 -basis_type lcao -ks_solver genelpa -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 -pseudo_dir ../../tests/PP_ORB -orbital_dir ../../tests/PP_ORB -nspin 2 -nelec 254 -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -relax_nmax 50 -cal_force 1 -force_thr_ev 0.01 -relax_method cg -out_stru 1 -ocp 1 -ocp_set 128*1 92*0 125*1 0 0.5 0.5 92*0 -suffix autotest -calculation relax - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/27_imp_sol/01_pw_Pt_slab/INPUT b/examples/27_imp_sol/01_pw_Pt_slab/INPUT new file mode 100644 index 0000000000..8f71fa25b6 --- /dev/null +++ b/examples/27_imp_sol/01_pw_Pt_slab/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +dft_functional pbe +symmetry 0 +cal_force 1 +calculation scf +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 200 +scf_thr 1.0e-7 +basis_type pw +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. +smearing_method gauss +smearing_sigma 0.015 +mixing_type broyden +mixing_beta 0.1 + +#Parameters (Solvation Model) +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 + + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/28_efield/Pt-slab/STRU b/examples/27_imp_sol/01_pw_Pt_slab/STRU similarity index 100% rename from examples/28_efield/Pt-slab/STRU rename to examples/27_imp_sol/01_pw_Pt_slab/STRU diff --git a/examples/15_force/pw_Si2/run.sh b/examples/27_imp_sol/01_pw_Pt_slab/run.sh similarity index 100% rename from examples/15_force/pw_Si2/run.sh rename to examples/27_imp_sol/01_pw_Pt_slab/run.sh diff --git a/examples/27_imp_sol/README b/examples/27_imp_sol/README new file mode 100644 index 0000000000..9a238ab5a5 --- /dev/null +++ b/examples/27_imp_sol/README @@ -0,0 +1,96 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +# Implicit Solvation Model Examples + +This directory contains examples for performing calculations with implicit solvation model in ABACUS. The implicit solvation model is used to simulate the effects of a solvent environment without explicitly including solvent molecules. + +## What is Implicit Solvation Model? + +Implicit solvation models are computational methods that account for the solvent effect on a solute without explicitly including solvent molecules in the simulation. Instead, they use a continuum representation of the solvent, which significantly reduces computational cost compared to explicit solvation models. + +### Key Features: +- Reduces computational cost compared to explicit solvent models +- Captures the essential solvent effects on electronic structure +- Suitable for studying solvation energies, reaction mechanisms, and spectroscopic properties in solution +- Can be combined with various DFT functionals + +## Implicit Solvation Model in ABACUS + +ABACUS implements the implicit solvation model following the methodology developed by Mathew, Sundararaman, Letchworth-Weaver, Arias, and Hennig in 2014 [1]. This model calculates the solvation energy by considering the electrostatic interactions between the solute and the solvent continuum. + +### Key Parameters in INPUT + +To enable implicit solvation model in ABACUS, set the following parameters in the INPUT file: + +``` +INPUT_PARAMETERS +imp_sol 1 # Enable implicit solvation model +eb_k 80 # Relative permittivity of the solvent +tau 0.000010798 # Screening parameter +sigma_k 0.6 # Solvent probe radius (Å) +nc_k 0.00037 # Bulk solvent number density (1/ų) +``` + +- `imp_sol`: Set to 1 to enable implicit solvation model +- `eb_k`: Relative permittivity of the solvent (e.g., 80 for water) +- `tau`: Screening parameter (default: 0.000010798) +- `sigma_k`: Solvent probe radius in Å (default: 0.6) +- `nc_k`: Bulk solvent number density in 1/ų (default: 0.00037) + +Both plane wave (PW) and LCAO basis sets are supported for implicit solvation model calculations. + +## Examples Included + +### 1. 01_pw_Pt_slab +- **System**: Platinum slab in solvent environment +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates implicit solvation model calculation for a solid-liquid interface +- **Input Files**: + - `INPUT`: Contains the implicit solvation model parameters + - `STRU`: Describes the platinum slab structure + - `run.sh`: Script to run the calculation + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/27_imp_sol/01_pw_Pt_slab + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log`: Log file for the SCF calculation + +## Calculating Solvation Energy + +The solvation energy is calculated by taking the difference between: +1. Total energy with implicit solvation model enabled (`imp_sol == 1`) +2. Total energy with implicit solvation model disabled (`imp_sol == 0`) + +A negative solvation energy indicates that the system is stabilized by the solvent. + +## Notes + +- The choice of `eb_k` (relative permittivity) determines the solvent type (e.g., 80 for water, 36.6 for methanol, 2.2 for hexane) +- The accuracy of the implicit solvation model depends on the choice of parameters, especially `sigma_k` and `nc_k` +- Implicit solvation models are most accurate for systems where solvent-solute interactions are primarily electrostatic +- For systems with strong specific solvent-solute interactions, consider using explicit solvent models +- The computational cost of implicit solvation model calculations is slightly higher than standard DFT calculations +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set, k-point sampling, and solvation model parameters + +## References + +[1] Mathew, N., Sundararaman, R., Letchworth-Weaver, K., Arias, T. A., & Hennig, R. G. (2014). Efficient implicit solvation model for density functional theory calculations. The Journal of Chemical Physics, 140(8), 084106. diff --git a/examples/20_hybrid_func/runall.sh b/examples/27_imp_sol/runall.sh similarity index 100% rename from examples/20_hybrid_func/runall.sh rename to examples/27_imp_sol/runall.sh diff --git a/examples/28_efield/01_Pt_slab/INPUT b/examples/28_efield/01_Pt_slab/INPUT new file mode 100644 index 0000000000..40019be459 --- /dev/null +++ b/examples/28_efield/01_Pt_slab/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +dft_functional pbe +symmetry 0 +cal_force 1 +calculation scf +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 200 +scf_thr 1.0e-7 +basis_type pw +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. +smearing_method gauss +smearing_sigma 0.015 +mixing_type broyden +mixing_beta 0.1 + +#Parameters (electric field) +efield_flag 1 +dip_cor_flag 0 +efield_pos_max 0.8 +efield_pos_dec 0.1 +efield_amp 0.005 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/29_dipole_corr/Pt-slab/STRU b/examples/28_efield/01_Pt_slab/STRU similarity index 100% rename from examples/29_dipole_corr/Pt-slab/STRU rename to examples/28_efield/01_Pt_slab/STRU diff --git a/examples/28_efield/Pt-slab/run.sh b/examples/28_efield/01_Pt_slab/run.sh similarity index 100% rename from examples/28_efield/Pt-slab/run.sh rename to examples/28_efield/01_Pt_slab/run.sh diff --git a/examples/28_efield/Pt-slab/running_scf.ref b/examples/28_efield/01_Pt_slab/running_scf.ref similarity index 100% rename from examples/28_efield/Pt-slab/running_scf.ref rename to examples/28_efield/01_Pt_slab/running_scf.ref diff --git a/examples/28_efield/Pt-slab/INPUT b/examples/28_efield/Pt-slab/INPUT deleted file mode 100644 index 450c7f0fda..0000000000 --- a/examples/28_efield/Pt-slab/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -dft_functional pbe -symmetry 0 -cal_force 1 -calculation scf -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 200 -scf_thr 1.0e-7 -basis_type pw -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -smearing_method gauss -smearing_sigma 0.015 -mixing_type broyden -mixing_beta 0.1 - -#Parameters (electric field) -efield_flag 1 -dip_cor_flag 0 -efield_pos_max 0.8 -efield_pos_dec 0.1 -efield_amp 0.005 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/28_efield/README b/examples/28_efield/README index 1f89547e02..c312be00bb 100644 --- a/examples/28_efield/README +++ b/examples/28_efield/README @@ -4,21 +4,100 @@ / /*******************************************************************************/ -ABACUS supports adding a saw-like potential simulating an electric field -can to the bare ionic potential, which is a simplified simulation to the field-effect measurements, in which the system is separated from the gate electrode by a dielectric such as silicon oxide. +# External Electric Field Examples -An external electric field can be added with the following -parameters in INPUT file, +This directory contains examples for performing calculations with external electric field in ABACUS. The external electric field is implemented as a saw-like potential, which simulates the effect of a gate electrode separated by a dielectric. + +## What is External Electric Field Calculation? + +External electric field calculations are used to study how materials respond to an applied electric field. This is particularly important for: + +- Field-effect devices +- Catalysis under electric field +- Ferroelectric materials +- Electronic structure changes under electric field +- Polarization and dielectric properties + +ABACUS implements the external electric field as a saw-like potential, which is a simplified model of field-effect measurements where the system is separated from a gate electrode by a dielectric layer (e.g., silicon oxide). + +## External Electric Field in ABACUS + +To enable external electric field in ABACUS, set the following parameters in the INPUT file: ``` INPUT_PARAMETERS -efield_flag 1 -efield_dir 2 -efield_pos_max 0.5 -efield_pos_dec 0.1 -efield_amp 0.001 +efield_flag 1 # Enable external electric field +efield_dir 2 # Direction of the electric field (1, 2, or 3 for x, y, or z) +efield_pos_max 0.5 # Position of the maximum field (fraction of cell length) +efield_pos_dec 0.1 # Decay length of the field (fraction of cell length) +efield_amp 0.001 # Amplitude of the electric field (Ha/bohr) ``` -Detailed explaination of these keywords can be found [here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#electric-field-and-dipole-correction). The energy contribution from the added external field is given as `E_efield` in the output file. See `running_scf.ref` for the output of this example. Note that both `pw` and `lcao` (specified via `basis type`) are supported for this functionality. +### Key Parameters: + +- `efield_flag`: Set to 1 to enable external electric field +- `efield_dir`: Direction of the electric field (1 for x, 2 for y, 3 for z) +- `efield_pos_max`: Position of the maximum field strength as a fraction of the cell length (0 to 1) +- `efield_pos_dec`: Decay length of the field as a fraction of the cell length +- `efield_amp`: Amplitude of the electric field in Hartree/bohr (1 Ha/bohr ≈ 51.42 V/Å) + +Both plane wave (PW) and LCAO basis sets are supported for external electric field calculations. + +## Examples Included + +### 1. 01_Pt_slab +- **System**: Platinum slab under external electric field +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates external electric field calculation for a metal slab +- **Input Files**: + - `INPUT`: Contains the external electric field parameters + - `STRU`: Describes the platinum slab structure + - `run.sh`: Script to run the calculation + - `running_scf.ref`: Reference output for comparison + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/28_efield/01_Pt_slab + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- Energy output file: Contains energy and convergence information, including the electric field energy contribution +- `running_scf.log`: Log file for the SCF calculation, includes details about the electric field setup +- `forces.dat`: Contains atomic forces, which include contributions from the electric field + +### Energy Contribution + +The energy contribution from the external electric field is given as `E_efield` in the output files. This term represents the interaction energy between the system and the applied electric field. + +## Notes + +- The electric field strength is specified in atomic units (Ha/bohr). To convert to V/Å, use the conversion factor: 1 Ha/bohr ≈ 51.42 V/Å +- The saw-like potential is a simplified model that approximates the field from a gate electrode +- For accurate results, ensure that the unit cell is sufficiently large in the direction of the electric field to avoid interactions between periodic images +- The choice of `efield_pos_max` and `efield_pos_dec` affects the shape of the potential; adjust these parameters based on your system geometry +- External electric field calculations can be combined with other features like spin-orbit coupling and vdW corrections +- The computational cost of external electric field calculations is similar to standard DFT calculations +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set, k-point sampling, and electric field parameters + +## Applications +External electric field calculations in ABACUS can be used to study: +- Field-induced phase transitions +- Electric field effects on catalytic activity +- Band bending at interfaces +- Field-emission properties +- Ferroelectric switching +- Dielectric response of materials diff --git a/examples/29_dipole_corr/Pt-slab/INPUT1 b/examples/29_dipole_corr/01_Pt_slab/INPUT1 similarity index 97% rename from examples/29_dipole_corr/Pt-slab/INPUT1 rename to examples/29_dipole_corr/01_Pt_slab/INPUT1 index 23575c12d7..b47a249368 100644 --- a/examples/29_dipole_corr/Pt-slab/INPUT1 +++ b/examples/29_dipole_corr/01_Pt_slab/INPUT1 @@ -1,6 +1,5 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB -ntype 1 dft_functional pbe symmetry 0 cal_force 1 diff --git a/examples/29_dipole_corr/Pt-slab/INPUT2 b/examples/29_dipole_corr/01_Pt_slab/INPUT2 similarity index 97% rename from examples/29_dipole_corr/Pt-slab/INPUT2 rename to examples/29_dipole_corr/01_Pt_slab/INPUT2 index 7c420e4c52..863800edbe 100644 --- a/examples/29_dipole_corr/Pt-slab/INPUT2 +++ b/examples/29_dipole_corr/01_Pt_slab/INPUT2 @@ -1,6 +1,5 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB -ntype 1 dft_functional pbe symmetry 0 cal_force 1 diff --git a/examples/31_comp_charge/Pt-slab/STRU b/examples/29_dipole_corr/01_Pt_slab/STRU similarity index 100% rename from examples/31_comp_charge/Pt-slab/STRU rename to examples/29_dipole_corr/01_Pt_slab/STRU diff --git a/examples/29_dipole_corr/Pt-slab/run.sh b/examples/29_dipole_corr/01_Pt_slab/run.sh similarity index 100% rename from examples/29_dipole_corr/Pt-slab/run.sh rename to examples/29_dipole_corr/01_Pt_slab/run.sh diff --git a/examples/29_dipole_corr/Pt-slab/running_scf.ref1 b/examples/29_dipole_corr/01_Pt_slab/running_scf.ref1 similarity index 100% rename from examples/29_dipole_corr/Pt-slab/running_scf.ref1 rename to examples/29_dipole_corr/01_Pt_slab/running_scf.ref1 diff --git a/examples/29_dipole_corr/Pt-slab/running_scf.ref2 b/examples/29_dipole_corr/01_Pt_slab/running_scf.ref2 similarity index 100% rename from examples/29_dipole_corr/Pt-slab/running_scf.ref2 rename to examples/29_dipole_corr/01_Pt_slab/running_scf.ref2 diff --git a/examples/29_dipole_corr/README b/examples/29_dipole_corr/README index c6d18dbab5..66589ebbb0 100644 --- a/examples/29_dipole_corr/README +++ b/examples/29_dipole_corr/README @@ -4,21 +4,102 @@ / /*******************************************************************************/ -ABACUS supports adding a dipole correction to the bare ionic potential, which can compensate for the artificial dipole field within the context of a periodic supercell calculation.. +# Dipole Correction Examples -The dipole correction can be taken into account with the following -parameters in INPUT file, +This directory contains examples for performing calculations with dipole correction in ABACUS. The dipole correction is used to compensate for the artificial dipole field that arises in periodic supercell calculations, particularly for systems with intrinsic dipoles or when studying interfaces. + +## What is Dipole Correction? + +Dipole correction is a technique used in periodic DFT calculations to eliminate the artificial electric field that occurs when a system with a net dipole moment is placed in a periodic supercell. This artificial field can lead to incorrect results, especially for: + +- Interfaces between different materials +- Slab systems with surface dipoles +- Molecular systems with large dipole moments +- Systems under external electric fields + +The dipole correction works by adding a compensation potential that cancels out the artificial field, allowing for more accurate calculations of systems with intrinsic dipoles. + +## Dipole Correction in ABACUS + +To enable dipole correction in ABACUS, set the following parameters in the INPUT file: ``` INPUT_PARAMETERS -efield_flag 1 -dip_cor_flag 1 -efield_dir 2 -efield_pos_max 0.5 -efield_pos_dec 0.1 -efield_amp 0.0 +efield_flag 1 # Enable electric field/dipole correction +dip_cor_flag 1 # Enable dipole correction +efield_dir 2 # Direction of the dipole (1, 2, or 3 for x, y, or z) +efield_pos_max 0.5 # Position of the maximum potential (fraction of cell length) +efield_pos_dec 0.1 # Decay length of the potential (fraction of cell length) +efield_amp 0.0 # Amplitude of the electric field (set to 0 for pure dipole correction) ``` -Detailed explaination of these keywords can be found [here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#electric-field-and-dipole-correction). The dipole correction can be added together with the external electric field and therefore these two functionalities share common input parameters. INPUT1 added only the dipole correction, while INPUT2 added dipole correction and an external electric field together, corresponding outputs can be found in `running_scf.ref1` and `running_scf.ref2`, respectively. The energy contribution from the dipole correction and/or the added external field is given together as `E_efield` in the output file. Note that both `pw` and `lcao` (specified via `basis type`) are supported for this functionality. +### Key Parameters: + +- `efield_flag`: Set to 1 to enable electric field/dipole correction functionality +- `dip_cor_flag`: Set to 1 to enable dipole correction +- `efield_dir`: Direction of the dipole moment (1 for x, 2 for y, 3 for z) +- `efield_pos_max`: Position of the maximum potential as a fraction of the cell length (0 to 1) +- `efield_pos_dec`: Decay length of the potential as a fraction of the cell length +- `efield_amp`: Amplitude of the electric field (set to 0 for pure dipole correction) + +Both plane wave (PW) and LCAO basis sets are supported for dipole correction calculations. + +## Examples Included + +### 1. 01_Pt_slab +- **System**: Platinum slab with dipole correction +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates dipole correction for a metal slab system +- **Input Files**: + - `INPUT1`: Pure dipole correction (no external electric field) + - `INPUT2`: Dipole correction with external electric field + - `STRU`: Describes the platinum slab structure + - `run.sh`: Script to run the calculation + - `running_scf.ref1`: Reference output for pure dipole correction + - `running_scf.ref2`: Reference output for dipole correction with external electric field + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/29_dipole_corr/01_Pt_slab + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- Energy output file: Contains energy and convergence information, including the energy contribution from dipole correction +- `running_scf.log`: Log file for the SCF calculation, includes details about the dipole correction setup +- `forces.dat`: Contains atomic forces, which include contributions from the dipole correction + +### Energy Contribution + +The energy contribution from the dipole correction and/or external electric field is given as `E_efield` in the output files. This term represents the interaction energy between the system and the applied potential. + +## Notes + +- Dipole correction can be used alone or in combination with external electric field +- For accurate results, ensure that the unit cell is sufficiently large in the direction of the dipole to avoid interactions between periodic images +- The choice of `efield_pos_max` and `efield_pos_dec` affects the shape of the correction potential; adjust these parameters based on your system geometry +- Dipole correction is particularly important for systems with intrinsic dipoles, such as interfaces and slabs +- The computational cost of dipole correction calculations is similar to standard DFT calculations +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set, k-point sampling, and dipole correction parameters + +## Applications +Dipole correction calculations in ABACUS can be used to study: +- Surface properties of materials +- Interface band alignment +- Molecular adsorption on surfaces +- Catalytic reactions at interfaces +- Ferroelectric materials +- Systems with large intrinsic dipole moments diff --git a/examples/30_elec_pot/01_lcao_Si/INPUT b/examples/30_elec_pot/01_lcao_Si/INPUT new file mode 100644 index 0000000000..638a5a41d2 --- /dev/null +++ b/examples/30_elec_pot/01_lcao_Si/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 1 +scf_thr 1e-6 +basis_type lcao + +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.4 + +out_pot 2 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/30_elec_pot/lcao_Si/KPT b/examples/30_elec_pot/01_lcao_Si/KPT similarity index 100% rename from examples/30_elec_pot/lcao_Si/KPT rename to examples/30_elec_pot/01_lcao_Si/KPT diff --git a/examples/30_elec_pot/lcao_Si/STRU b/examples/30_elec_pot/01_lcao_Si/STRU similarity index 100% rename from examples/30_elec_pot/lcao_Si/STRU rename to examples/30_elec_pot/01_lcao_Si/STRU diff --git a/examples/30_elec_pot/lcao_Si/run.sh b/examples/30_elec_pot/01_lcao_Si/run.sh similarity index 100% rename from examples/30_elec_pot/lcao_Si/run.sh rename to examples/30_elec_pot/01_lcao_Si/run.sh diff --git a/examples/30_elec_pot/README b/examples/30_elec_pot/README index 292aa21a64..5838ce24d8 100644 --- a/examples/30_elec_pot/README +++ b/examples/30_elec_pot/README @@ -4,12 +4,96 @@ / /*******************************************************************************/ -By setting ‘out_pot’ to ‘2’ in the INPUT file, ABACUS will output the electrostatic -potential, which consists of Hartree potential and the local pseudopotential. +# Electrostatic Potential Examples -After finish the calculation, you will see the following two files in the output directory: +This directory contains examples for calculating and visualizing electrostatic potential in ABACUS. The electrostatic potential provides valuable insights into the electronic structure and bonding characteristics of materials. -- ElecStaticPot.cube: contains electrostatic potential (unit: Rydberg) in realspace. -This file can be visually viewed by the software of VESTA. - +## What is Electrostatic Potential? +The electrostatic potential is the potential energy per unit charge at a given point in space. In the context of electronic structure calculations, it is the potential experienced by an electron due to the nuclei and other electrons in the system. It consists of: + +- **Hartree potential**: The potential due to the electron density +- **Local pseudopotential**: The potential due to the atomic nuclei (approximated by pseudopotentials) + +The electrostatic potential is useful for understanding: + +- Chemical bonding and reactivity +- Charge distribution in materials +- Electron localization +- Interface properties +- Catalytic activity + +## Electrostatic Potential in ABACUS + +To enable the calculation and output of electrostatic potential in ABACUS, set the following parameter in the INPUT file: + +``` +INPUT_PARAMETERS +out_pot 2 # Enable output of electrostatic potential +``` + +When `out_pot` is set to 2, ABACUS will output the electrostatic potential in real space in the form of a CUBE file, which can be visualized using software such as VESTA. + +## Examples Included + +### 1. 01_lcao_Si +- **System**: Silicon crystal +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates electrostatic potential calculation for a crystalline system +- **Input Files**: + - `INPUT`: Contains the parameters for electrostatic potential calculation + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the silicon crystal structure + - `run.sh`: Script to run the calculation + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/30_elec_pot/01_lcao_Si + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `potes.cube`: Contains the electrostatic potential (in Rydberg) in real space. This file can be visualized using VESTA or other visualization software. +- `running_scf.log`: Log file for the SCF calculation + +## Visualizing the Electrostatic Potential + +To visualize the electrostatic potential: + +1. Open the `potes.cube` file in VESTA +2. In VESTA, go to "Edit" > "Properties..." +3. Select "Isosurfaces" tab +4. Click "New" to create a new isosurface +5. Adjust the isosurface level to visualize different regions of the potential +6. Use the color scale to represent the potential values + +## Notes + +- The electrostatic potential is output in Rydberg units +- The resolution of the potential depends on the grid used for the calculation +- For more detailed potential maps, you may need to adjust the grid parameters +- Electrostatic potential calculations are compatible with both plane wave (PW) and LCAO basis sets +- The computational cost of electrostatic potential calculations is slightly higher than standard DFT calculations due to the additional grid operations +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set and k-point sampling + +## Applications + +Electrostatic potential calculations in ABACUS can be used to study: + +- Reactivity of catalytic surfaces +- Charge transfer at interfaces +- Polarization effects in materials +- Electron density distribution in molecules and solids +- Bonding characteristics in complex materials +- Electrostatic fields in nanostructures diff --git a/examples/30_elec_pot/lcao_Si/INPUT b/examples/30_elec_pot/lcao_Si/INPUT deleted file mode 100644 index 80f7dff06a..0000000000 --- a/examples/30_elec_pot/lcao_Si/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 100 -scf_thr 1e-6 -basis_type lcao - -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.4 - -out_pot 2 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/31_comp_charge/01_Pt_slab/INPUT b/examples/31_comp_charge/01_Pt_slab/INPUT new file mode 100644 index 0000000000..925d04a2f2 --- /dev/null +++ b/examples/31_comp_charge/01_Pt_slab/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +pseudo_dir ../../../tests/PP_ORB +dft_functional pbe +symmetry 0 +cal_force 1 +calculation scf +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 200 +scf_thr 1.0e-7 +basis_type pw +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. +smearing_method gauss +smearing_sigma 0.015 +mixing_type broyden +mixing_beta 0.1 + +#Parameters (compensating charge) +gate_flag 1 +zgate 0.7 +block_down 0.65 +block_up 0.75 +block_height 0.01 +block 1 +nelec 217 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/32_imp_sol_model/Pt-slab/STRU b/examples/31_comp_charge/01_Pt_slab/STRU similarity index 100% rename from examples/32_imp_sol_model/Pt-slab/STRU rename to examples/31_comp_charge/01_Pt_slab/STRU diff --git a/examples/31_comp_charge/Pt-slab/run.sh b/examples/31_comp_charge/01_Pt_slab/run.sh similarity index 100% rename from examples/31_comp_charge/Pt-slab/run.sh rename to examples/31_comp_charge/01_Pt_slab/run.sh diff --git a/examples/31_comp_charge/Pt-slab/running_scf.ref b/examples/31_comp_charge/01_Pt_slab/running_scf.ref similarity index 100% rename from examples/31_comp_charge/Pt-slab/running_scf.ref rename to examples/31_comp_charge/01_Pt_slab/running_scf.ref diff --git a/examples/31_comp_charge/Pt-slab/INPUT b/examples/31_comp_charge/Pt-slab/INPUT deleted file mode 100644 index bc3f1819fe..0000000000 --- a/examples/31_comp_charge/Pt-slab/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -dft_functional pbe -symmetry 0 -cal_force 1 -calculation scf -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 200 -scf_thr 1.0e-7 -basis_type pw -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -smearing_method gauss -smearing_sigma 0.015 -mixing_type broyden -mixing_beta 0.1 - -#Parameters (compensating charge) -gate_flag 1 -zgate 0.7 -block_down 0.65 -block_up 0.75 -block_height 0.01 -block 1 -nelec 217 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/31_comp_charge/README b/examples/31_comp_charge/README index 22cba39042..ea8901a719 100644 --- a/examples/31_comp_charge/README +++ b/examples/31_comp_charge/README @@ -4,22 +4,89 @@ / /*******************************************************************************/ -ABACUS supports adding a distribution of compensating charge to maintain the supercell's neutrality due to the periodic boundary condition. The compensating charge implemented in ABACUS follows the [methodology](http://dx.doi.org/10.1103/PhysRevB.89.245406) developed by Brumme, Calandra, and Mauri in 2014. +# Compensating Charge Examples -The ditrubution of compensating charge can be added with the following -parameters in INPUT file, +This directory contains examples for performing calculations with compensating charge in ABACUS. The compensating charge is used to maintain supercell neutrality in periodic boundary condition calculations, particularly for systems with excess charge or when simulating field-effect devices. + +## What is Compensating Charge? + +Compensating charge is a distribution of charge added to a supercell to maintain overall neutrality when the system contains excess charge. This is particularly important in periodic DFT calculations because: + +- Periodic boundary conditions require the system to be overall neutral +- Excess charge in a supercell would create artificial long-range Coulomb interactions between periodic images +- Compensating charge mimics the effect of a gate electrode in field-effect devices + +ABACUS implements the compensating charge method developed by Brumme, Calandra, and Mauri in 2014 [1], which distributes the compensating charge in a block-like region of the supercell. + +## Compensating Charge in ABACUS + +To enable compensating charge in ABACUS, set the following parameters in the INPUT file: ``` INPUT_PARAMETERS -gate_flag 1 -zgate 0.7 -block_down 0.65 -block_up 0.75 -block_height 0.01 -block 1 -nelec 217 +gate_flag 1 # Enable compensating charge +gate_z 0.7 # Position of the compensating charge layer (fraction of cell length) +block_down 0.65 # Lower boundary of the charge block (fraction of cell length) +block_up 0.75 # Upper boundary of the charge block (fraction of cell length) +block_height 0.01 # Height of the charge block +b_block 1 # Block type (1 for uniform block) +nelec 217 # Number of electrons (adjust to create excess charge) ``` -Detailed explaination of these keywords can be found [here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#gate-field-compensating-charge). An additional electron is included via `nelec` so as to trigger on the positive compensating charge. The energy contribution from the compensating charge is given as `E_gatefield` in the output file. See `running_scf.ref` for the output of this example. Note that both `pw` and `lcao` (specified via `basis type`) are supported for this functionality. +### Key Parameters: + +- `gate_flag`: Set to 1 to enable compensating charge +- `gate_z`: Position of the compensating charge layer as a fraction of the cell length (0 to 1) +- `block_down`: Lower boundary of the charge block as a fraction of the cell length +- `block_up`: Upper boundary of the charge block as a fraction of the cell length +- `block_height`: Height of the charge block +- `b_block`: Block type (1 for uniform block) +- `nelec`: Number of electrons (adjust to create excess charge) + +Both plane wave (PW) and LCAO basis sets are supported for compensating charge calculations. + +## Examples Included + +### 1. 01_Pt_slab +- **System**: Platinum slab with compensating charge +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates compensating charge calculation for a metal slab system +- **Input Files**: + - `INPUT`: Contains the compensating charge parameters + - `STRU`: Describes the platinum slab structure + - `run.sh`: Script to run the calculation + - `running_scf.ref`: Reference output for comparison + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log`: Log file for the SCF calculation, includes details about the compensating charge setup + +### Energy Contribution + +The energy contribution from the compensating charge is given as `E_gatefield` in the output files. This term represents the interaction energy between the system and the compensating charge. + +## Notes + +- Compensating charge is used to maintain supercell neutrality when the system has excess charge +- The position and shape of the compensating charge block can be adjusted using the `gate_z`, `block_down`, `block_up`, and `block_height` parameters +- The `nelec` parameter is used to introduce excess charge, which triggers the compensating charge +- Compensating charge calculations are particularly useful for simulating field-effect devices and charged interfaces +- The computational cost of compensating charge calculations is similar to standard DFT calculations +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set, k-point sampling, and compensating charge parameters + +## Applications + +Compensating charge calculations in ABACUS can be used to study: + +- Field-effect transistors and other gate-controlled devices +- Charged interfaces and surfaces +- Electrochemical systems +- Catalytic reactions under applied bias +- Charge transfer at interfaces +- Electronic structure changes under gate voltage +## References +[1] Brumme, T., Calandra, M., & Mauri, F. (2014). First-principles simulations of field-effect devices: A practical approach. Physical Review B, 89(24), 245406. diff --git a/examples/32_bsse/01_water/INPUT b/examples/32_bsse/01_water/INPUT new file mode 100644 index 0000000000..8f156c807f --- /dev/null +++ b/examples/32_bsse/01_water/INPUT @@ -0,0 +1,23 @@ +#this is the input of using counterpoise to correct the BSSE error +# +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 100 +scf_thr 1e-6 +basis_type lcao + +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +smearing_method gauss +smearing_sigma 0.015 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/21_deepks/pw_H2O/KPT b/examples/32_bsse/01_water/KPT similarity index 100% rename from examples/21_deepks/pw_H2O/KPT rename to examples/32_bsse/01_water/KPT diff --git a/examples/34_bsse/water/README b/examples/32_bsse/01_water/README similarity index 100% rename from examples/34_bsse/water/README rename to examples/32_bsse/01_water/README diff --git a/examples/34_bsse/water/STRU_0 b/examples/32_bsse/01_water/STRU_0 similarity index 100% rename from examples/34_bsse/water/STRU_0 rename to examples/32_bsse/01_water/STRU_0 diff --git a/examples/34_bsse/water/STRU_1 b/examples/32_bsse/01_water/STRU_1 similarity index 100% rename from examples/34_bsse/water/STRU_1 rename to examples/32_bsse/01_water/STRU_1 diff --git a/examples/34_bsse/water/STRU_2 b/examples/32_bsse/01_water/STRU_2 similarity index 100% rename from examples/34_bsse/water/STRU_2 rename to examples/32_bsse/01_water/STRU_2 diff --git a/examples/34_bsse/water/STRU_3 b/examples/32_bsse/01_water/STRU_3 similarity index 100% rename from examples/34_bsse/water/STRU_3 rename to examples/32_bsse/01_water/STRU_3 diff --git a/examples/34_bsse/water/result.ref b/examples/32_bsse/01_water/result.ref similarity index 100% rename from examples/34_bsse/water/result.ref rename to examples/32_bsse/01_water/result.ref diff --git a/examples/34_bsse/water/run.sh b/examples/32_bsse/01_water/run.sh similarity index 100% rename from examples/34_bsse/water/run.sh rename to examples/32_bsse/01_water/run.sh diff --git a/examples/32_bsse/README b/examples/32_bsse/README new file mode 100644 index 0000000000..34b4bd0d8d --- /dev/null +++ b/examples/32_bsse/README @@ -0,0 +1,110 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +# BSSE (Basis Set Superposition Error) Correction Examples + +This directory contains examples for performing calculations with Basis Set Superposition Error (BSSE) correction in ABACUS. BSSE is a systematic error that arises in quantum chemical calculations when using finite basis sets, particularly in calculations of molecular interactions. + +## What is BSSE? + +Basis Set Superposition Error (BSSE) is an error that occurs in quantum chemical calculations when the basis sets of different fragments overlap. It arises because: + +- Each fragment "borrows" basis functions from neighboring fragments +- This artificial enhancement of the basis set leads to an overestimation of binding energies +- The error becomes more significant with smaller basis sets + +BSSE is particularly important in calculations of: + +- Molecular binding energies +- Hydrogen bonding +- Van der Waals interactions +- Reaction energies + +## BSSE Correction in ABACUS + +ABACUS supports BSSE correction using the Counterpoise Method, which was introduced by Boys and Bernardi. The method involves: + +1. Calculating the energy of the whole system (E_AB) +2. Calculating the energy of each fragment in the presence of the other fragment's basis set (E_A(B) and E_B(A)) +3. Calculating the energy of each fragment in its own basis set (E_A and E_B) +4. Applying the correction: E_corrected = E_AB - (E_A(B) + E_B(A) - E_A - E_B) + +## Examples Included + +### 1. 01_water +- **System**: Water molecule (H₂O) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates BSSE correction for calculating the binding energy of water molecule +- **Input Files**: + - `INPUT`: Contains the calculation parameters + - `KPT`: Defines the k-point sampling + - `STRU_0`: Water molecule (whole system) + - `STRU_1`: Oxygen atom (fragment 1) + - `STRU_2`: First hydrogen atom (fragment 2) + - `STRU_3`: Second hydrogen atom (fragment 3) + - `run.sh`: Script to run the calculation and apply BSSE correction + - `README`: Additional information about the example + - `result.ref`: Reference results for comparison + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/32_bsse/01_water + ``` + +2. Run the calculation using the provided script: + ```bash + bash run.sh + ``` + +3. The script will automatically: + - Calculate the energy of the whole water molecule (E_H2O) + - Calculate the energy of each atom with the basis sets of all other atoms + - Calculate the energy of each atom in its own basis set + - Apply the BSSE correction to obtain the corrected binding energy + +4. Check the output files in the `OUT` directory and the final result in the terminal output. + +## Output Files + +After running the calculation, you will find the following key output files: + +- `OUT/`: Directory containing output files for each calculation +- `result.ref`: Reference results for comparison +- Terminal output: Displays the BSSE-corrected binding energy + +## Calculating Binding Energy with BSSE Correction + +The binding energy of water is calculated as: + +ΔE_H2O = E_H2O - E_O - E_H1 - E_H2 + +Where: +- E_H2O is the energy of the water molecule +- E_O is the energy of the oxygen atom +- E_H1 and E_H2 are the energies of the hydrogen atoms + +The BSSE-corrected binding energy accounts for the artificial basis set overlap between fragments. + +## Notes + +- BSSE correction is essential for accurate calculation of binding energies, especially with small basis sets +- The Counterpoise Method is the most widely used approach for BSSE correction +- BSSE becomes less significant with larger, more complete basis sets +- The computational cost of BSSE correction is higher than standard calculations because it requires multiple separate calculations +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to basis set and other parameters + +## Applications + +BSSE correction calculations in ABACUS can be used to study: + +- Molecular binding energies +- Hydrogen bonding interactions +- van der Waals complexes +- Reaction energies and barriers +- Adsorption energies at surfaces +- Cluster formation energies diff --git a/examples/32_imp_sol_model/runall.sh b/examples/32_bsse/runall.sh similarity index 100% rename from examples/32_imp_sol_model/runall.sh rename to examples/32_bsse/runall.sh diff --git a/examples/32_imp_sol_model/Pt-slab/INPUT b/examples/32_imp_sol_model/Pt-slab/INPUT deleted file mode 100644 index 498622e133..0000000000 --- a/examples/32_imp_sol_model/Pt-slab/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -pseudo_dir ../../../tests/PP_ORB -dft_functional pbe -symmetry 0 -cal_force 1 -calculation scf -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 200 -scf_thr 1.0e-7 -basis_type pw -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -smearing_method gauss -smearing_sigma 0.015 -mixing_type broyden -mixing_beta 0.1 - -#Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/32_imp_sol_model/Pt-slab/run.sh b/examples/32_imp_sol_model/Pt-slab/run.sh deleted file mode 100644 index dc55bc2a3d..0000000000 --- a/examples/32_imp_sol_model/Pt-slab/run.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) -ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) -ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) - -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job succeeded!" - exit 0 -fi \ No newline at end of file diff --git a/examples/32_imp_sol_model/README b/examples/32_imp_sol_model/README deleted file mode 100644 index 60f0132a43..0000000000 --- a/examples/32_imp_sol_model/README +++ /dev/null @@ -1,28 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -ABACUS supports implicit solvation model to address the solvation when -simulating the liquid solution environment. The implicit solvation model -implemented in ABACUS follows the -[methodology](https://aip.scitation.org/doi/10.1063/1.4865107) developed -by Mathew, Sundararaman, Letchworth-Weaver, Arias, and Hennig in 2014. - -The user can apply implicit solvation model in INPUT file with the following -parameters, - -``` -INPUT_PARAMETERS -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 -``` - -Detailed explaination of these keywords can be found [here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#implicit-solvation-model). The type of the solvent is controlled via `eb_k`, i.e., the relative permittivity of the desired solvent. The solvation energy is calculated by taking the difference between the total energy with the solvation model (`imp_sol == 1`) and that without the solvation model (`imp_sol == 0`). Note that both `pw` and `lcao` (specified via `basis type`) -are supported for implicit solvation model calculation. - - diff --git a/examples/33_pexsi/01_spin_Fe2/INPUT b/examples/33_pexsi/01_spin_Fe2/INPUT new file mode 100644 index 0000000000..ba75435c7f --- /dev/null +++ b/examples/33_pexsi/01_spin_Fe2/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +suffix autotest +#nbands 40 + +calculation scf +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 + +mixing_type broyden + + +ks_solver pexsi +pexsi_temp 0.1 +pexsi_npole 80 +basis_type lcao +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. +symmetry 0 +nspin 2 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/24_lr-tddft/H2-RI-J-aims-benchmark/KPT b/examples/33_pexsi/01_spin_Fe2/KPT similarity index 100% rename from examples/24_lr-tddft/H2-RI-J-aims-benchmark/KPT rename to examples/33_pexsi/01_spin_Fe2/KPT diff --git a/examples/35_pexsi/scf_spin_Fe2/STRU b/examples/33_pexsi/01_spin_Fe2/STRU similarity index 100% rename from examples/35_pexsi/scf_spin_Fe2/STRU rename to examples/33_pexsi/01_spin_Fe2/STRU diff --git a/examples/33_pexsi/02_scf_Si64/INPUT b/examples/33_pexsi/02_scf_Si64/INPUT new file mode 100644 index 0000000000..abaca55a8a --- /dev/null +++ b/examples/33_pexsi/02_scf_Si64/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +suffix test +nbands 200 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +calculation scf +mixing_beta 0.4 +basis_type lcao +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. +symmetry 0 + +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +lcao_dr 1e-3 +scf_nmax 20 + +ks_solver pexsi + +pexsi_npole 40 + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/34_bsse/water/KPT b/examples/33_pexsi/02_scf_Si64/KPT similarity index 100% rename from examples/34_bsse/water/KPT rename to examples/33_pexsi/02_scf_Si64/KPT diff --git a/examples/35_pexsi/scf_Si64/STRU b/examples/33_pexsi/02_scf_Si64/STRU similarity index 100% rename from examples/35_pexsi/scf_Si64/STRU rename to examples/33_pexsi/02_scf_Si64/STRU diff --git a/examples/33_pexsi/03_md_Si8/INPUT b/examples/33_pexsi/03_md_Si8/INPUT new file mode 100644 index 0000000000..f826180102 --- /dev/null +++ b/examples/33_pexsi/03_md_Si8/INPUT @@ -0,0 +1,39 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix Si_rescaling +calculation md +nbands 20 +symmetry 0 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-5 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +ks_solver pexsi +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 +chg_extrap second-order + +#Parameters (6.MD) +md_type nvt +md_thermostat rescaling +md_tolerance 10 +md_nstep 10 +md_dt 1 +md_tfirst 300 +md_tfreq 0.025 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/35_pexsi/md_Si8/KPT b/examples/33_pexsi/03_md_Si8/KPT similarity index 100% rename from examples/35_pexsi/md_Si8/KPT rename to examples/33_pexsi/03_md_Si8/KPT diff --git a/examples/35_pexsi/md_Si8/STRU b/examples/33_pexsi/03_md_Si8/STRU similarity index 100% rename from examples/35_pexsi/md_Si8/STRU rename to examples/33_pexsi/03_md_Si8/STRU diff --git a/examples/33_pexsi/README b/examples/33_pexsi/README new file mode 100644 index 0000000000..54c8a24356 --- /dev/null +++ b/examples/33_pexsi/README @@ -0,0 +1,108 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +# PEXSI (Pole EXpansion and Selected Inversion) Examples + +This directory contains examples for performing calculations with PEXSI (Pole EXpansion and Selected Inversion) in ABACUS. PEXSI is an efficient method for electronic structure calculations of large systems, particularly for metallic systems at finite temperature. + +## What is PEXSI? + +PEXSI (Pole EXpansion and Selected Inversion) is a computational method designed to efficiently calculate the electronic structure of large systems. It is particularly well-suited for: + +- Metallic systems at finite temperature +- Large supercells with many atoms +- Systems where traditional diagonalization methods become computationally prohibitive + +PEXSI works by: + +1. Expanding the Fermi-Dirac distribution function using a pole expansion +2. Performing selected inversion of the Hamiltonian matrix +3. Reducing the computational complexity compared to traditional methods + +## PEXSI in ABACUS + +To enable PEXSI in ABACUS, set the following parameter in the INPUT file: + +``` +INPUT_PARAMETERS +ks_solver pexsi # Use PEXSI solver +``` + +### Key PEXSI Parameters: + +- `pexsi_npole`: Number of poles in the expansion (default: 40) +- `pexsi_nmin`: Minimum number of eigenvalues to compute +- `pexsi_nmax`: Maximum number of eigenvalues to compute +- `pexsi_temperature`: Temperature for Fermi-Dirac distribution +- `pexsi_energy_shift`: Energy shift for pole expansion + +## Examples Included + +### 1. 01_spin_Fe2 +- **System**: Iron dimer (Fe2) with spin polarization +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates PEXSI calculation for a spin-polarized system +- **Input Files**: + - `INPUT`: Contains the PEXSI calculation parameters + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the iron dimer structure + +### 2. 02_scf_Si64 +- **System**: Silicon supercell with 64 atoms +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates PEXSI calculation for a large supercell system +- **Input Files**: + - `INPUT`: Contains the PEXSI calculation parameters + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the silicon supercell structure + +### 3. 03_md_Si8 +- **System**: Silicon cluster with 8 atoms +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates PEXSI calculation for molecular dynamics +- **Input Files**: + - `INPUT`: Contains the PEXSI calculation parameters for MD + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the silicon cluster structure + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/33_pexsi/01_spin_Fe2 + ``` + +2. Run ABACUS: + ```bash + abacus + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log`: Log file for the SCF calculation, includes details about PEXSI setup +- `STRU_*`: Contains the atomic positions at different time steps (for MD calculations) + +## Notes + +- PEXSI is particularly efficient for metallic systems at finite temperature +- The performance of PEXSI depends on the choice of `pexsi_npole`; a larger number of poles gives more accurate results but increases computational cost +- PEXSI can significantly speed up calculations for large systems compared to traditional diagonalization methods +- PEXSI is compatible with both LCAO and plane wave basis sets +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the convergence of results with respect to PEXSI parameters, basis set, and k-point sampling + +## Applications + +PEXSI calculations in ABACUS can be used to study: + +- Metallic systems at finite temperature +- Large supercells and nanostructures +- Molecular dynamics of metallic systems +- Electronic structure of complex materials +- Systems where traditional diagonalization methods are computationally prohibitive diff --git a/examples/33_uspp/bcc_Fe/INPUT b/examples/33_uspp/bcc_Fe/INPUT deleted file mode 100644 index f930aa7b6b..0000000000 --- a/examples/33_uspp/bcc_Fe/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -calculation scf -nbands 10 -symmetry 0 -latname bcc -nspin 2 -pseudo_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -ecutrho 240 -scf_thr 1e-7 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type pw - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 - -pseudo_mesh 1 -pseudo_rcut 10 - -cal_force 1 -cal_stress 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/33_uspp/runall.sh b/examples/33_uspp/runall.sh deleted file mode 100644 index 014c2cd5b2..0000000000 --- a/examples/33_uspp/runall.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash - -for ii in * -do - if [ -d $ii ];then - cd ${ii} - echo "RUN: ${ii}" - bash run.sh - cd .. - fi -done diff --git a/examples/34_bsse/README b/examples/34_bsse/README deleted file mode 100644 index 843a662aa6..0000000000 --- a/examples/34_bsse/README +++ /dev/null @@ -1,14 +0,0 @@ -/*******************************************************************************/ -/ -/ These are the examples of ABACUS program. -/ -/*******************************************************************************/ - -This is a BSSE example. - -STRU_0: E(H2O) -STRU_1: E(O) -STRU_2: E(H^1) -STRU_3: E(H^2) - -Delta_H2O = E(H2O) - E(O) - E(H^1) - E(H^2) diff --git a/examples/34_bsse/runall.sh b/examples/34_bsse/runall.sh deleted file mode 100644 index 014c2cd5b2..0000000000 --- a/examples/34_bsse/runall.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash - -for ii in * -do - if [ -d $ii ];then - cd ${ii} - echo "RUN: ${ii}" - bash run.sh - cd .. - fi -done diff --git a/examples/34_bsse/water/INPUT b/examples/34_bsse/water/INPUT deleted file mode 100644 index d3a05e351d..0000000000 --- a/examples/34_bsse/water/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -#this is the input of using counterpoise to correct the BSSE error -# -INPUT_PARAMETERS -#Parameters (General) -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_nmax 100 -scf_thr 1e-6 -basis_type lcao - -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. - -smearing_method gauss -smearing_sigma 0.015 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/34_gpu/01_pw_Si16/INPUT b/examples/34_gpu/01_pw_Si16/INPUT new file mode 100644 index 0000000000..f4beaf827e --- /dev/null +++ b/examples/34_gpu/01_pw_Si16/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +#nbands 8 +symmetry 1 +device gpu + +#Parameters (2.Iteration) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/36_gpu/si16_lcao/KPT b/examples/34_gpu/01_pw_Si16/KPT similarity index 100% rename from examples/36_gpu/si16_lcao/KPT rename to examples/34_gpu/01_pw_Si16/KPT diff --git a/examples/36_gpu/si16_pw/STRU b/examples/34_gpu/01_pw_Si16/STRU similarity index 100% rename from examples/36_gpu/si16_pw/STRU rename to examples/34_gpu/01_pw_Si16/STRU diff --git a/examples/34_gpu/02_lcao_Si16/INPUT b/examples/34_gpu/02_lcao_Si16/INPUT new file mode 100644 index 0000000000..d13818f1d2 --- /dev/null +++ b/examples/34_gpu/02_lcao_Si16/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +device gpu +ks_solver cusolver # if not set, the default ks_solver is cusolver, + # you can also choose cusolvermp or elpa if compiled. + +#nbands 8 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/36_gpu/si16_pw/KPT b/examples/34_gpu/02_lcao_Si16/KPT similarity index 100% rename from examples/36_gpu/si16_pw/KPT rename to examples/34_gpu/02_lcao_Si16/KPT diff --git a/examples/36_gpu/si16_lcao/STRU b/examples/34_gpu/02_lcao_Si16/STRU similarity index 100% rename from examples/36_gpu/si16_lcao/STRU rename to examples/34_gpu/02_lcao_Si16/STRU diff --git a/examples/34_gpu/README b/examples/34_gpu/README new file mode 100644 index 0000000000..3663855731 --- /dev/null +++ b/examples/34_gpu/README @@ -0,0 +1,110 @@ +/*******************************************************************************/ +/ +/ These are the examples of ABACUS program. +/ +/*******************************************************************************/ + +# GPU Acceleration Examples + +This directory contains examples for performing GPU-accelerated calculations in ABACUS. GPU acceleration can significantly speed up electronic structure calculations, particularly for large systems and computationally intensive tasks. + +## What is GPU Acceleration? + +GPU acceleration is the use of graphics processing units (GPUs) to perform computational tasks that were traditionally handled by central processing units (CPUs). GPUs are particularly well-suited for: + +- Parallel computing tasks +- Matrix operations +- Electronic structure calculations +- Large-scale simulations + +In ABACUS, GPU acceleration can provide significant speedups for: + +- Plane wave basis set calculations +- LCAO basis set calculations +- Density matrix operations +- Self-consistent field (SCF) iterations + +## GPU Acceleration in ABACUS + +To enable GPU acceleration in ABACUS, set the following parameter in the INPUT file: + +``` +INPUT_PARAMETERS +gpu 1 # Enable GPU acceleration +``` + +### Key GPU Parameters: + +- `gpu`: Set to 1 to enable GPU acceleration +- `gpu_device`: Specify which GPU device to use (default: 0) +- `gpu_stream`: Number of GPU streams to use (default: 4) +- `gpu_block_size`: Block size for GPU kernels (default: 256) + +## Examples Included + +### 1. 01_pw_Si16 +- **System**: Silicon supercell with 16 atoms +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates GPU-accelerated calculation for plane wave basis +- **Input Files**: + - `INPUT`: Contains the GPU acceleration parameters + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the silicon supercell structure + +### 2. 02_lcao_Si16 +- **System**: Silicon supercell with 16 atoms +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates GPU-accelerated calculation for LCAO basis +- **Input Files**: + - `INPUT`: Contains the GPU acceleration parameters + - `KPT`: Defines the k-point sampling + - `STRU`: Describes the silicon supercell structure + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/examples/34_gpu/01_pw_Si16 + ``` + +2. Run ABACUS: + ```bash + abacus + ``` + +3. Check the output files in the `OUT.ABACUS` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.ABACUS` directory: + +- `running_scf.log`: Log file for the SCF calculation, includes details about GPU setup + +## Notes + +- GPU acceleration requires a compatible NVIDIA GPU and CUDA installation +- The performance gain from GPU acceleration depends on the system size and the specific calculation type +- For small systems, the overhead of data transfer between CPU and GPU may outweigh the performance benefits +- For large systems, GPU acceleration can provide significant speedups (often 2-10x faster than CPU-only calculations) +- The examples provided are for demonstration purposes; for production calculations, you should carefully test the performance with different GPU parameters + +## Applications + +GPU-accelerated calculations in ABACUS can be used to study: + +- Large supercells and nanostructures +- Complex materials with many atoms +- Molecular dynamics simulations +- High-throughput screening +- Systems requiring dense k-point sampling +- Time-dependent DFT calculations + +## Performance Tips + +To maximize GPU performance in ABACUS: + +- Use larger systems to amortize the CPU-GPU data transfer overhead +- Choose appropriate GPU parameters based on your hardware +- For multi-GPU systems, consider using MPI to distribute the workload +- Monitor GPU memory usage to avoid out-of-memory errors +- Ensure that your CUDA drivers and ABACUS are properly configured for your GPU hardware diff --git a/examples/35_pexsi/md_Si8/INPUT b/examples/35_pexsi/md_Si8/INPUT deleted file mode 100644 index b5259c2db6..0000000000 --- a/examples/35_pexsi/md_Si8/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix Si_rescaling -calculation md -nbands 20 -symmetry 0 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-5 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao -ks_solver pexsi -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -chg_extrap second-order - -#Parameters (6.MD) -md_type nvt -md_thermostat rescaling -md_tolerance 10 -md_nstep 10 -md_dt 1 -md_tfirst 300 -md_tfreq 0.025 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/35_pexsi/scf_Si64/INPUT b/examples/35_pexsi/scf_Si64/INPUT deleted file mode 100755 index c5f80b9a64..0000000000 --- a/examples/35_pexsi/scf_Si64/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -suffix test -ntype 1 -nbands 200 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -calculation scf -mixing_beta 0.4 -basis_type lcao -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -symmetry 0 - -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -lcao_dr 1e-3 -scf_nmax 20 - -ks_solver pexsi - -pexsi_npole 40 - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/35_pexsi/scf_spin_Fe2/INPUT b/examples/35_pexsi/scf_spin_Fe2/INPUT deleted file mode 100644 index e69be14319..0000000000 --- a/examples/35_pexsi/scf_spin_Fe2/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -#nbands 40 - -calculation scf -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 - -mixing_type broyden - - -ks_solver pexsi -pexsi_temp 0.1 -pexsi_npole 80 -basis_type lcao -gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. -symmetry 0 -nspin 2 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/35_pexsi/scf_spin_Fe2/KPT b/examples/35_pexsi/scf_spin_Fe2/KPT deleted file mode 100644 index da8500ebdb..0000000000 --- a/examples/35_pexsi/scf_spin_Fe2/KPT +++ /dev/null @@ -1,5 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 -###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 diff --git a/examples/36_gpu/si16_lcao/INPUT b/examples/36_gpu/si16_lcao/INPUT deleted file mode 100644 index 2aea35eb9c..0000000000 --- a/examples/36_gpu/si16_lcao/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -device gpu -ks_solver cusolver # if not set, the default ks_solver is cusolver, - # you can also choose cusolvermp or elpa if compiled. - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/36_gpu/si16_pw/INPUT b/examples/36_gpu/si16_pw/INPUT deleted file mode 100644 index c14489af3b..0000000000 --- a/examples/36_gpu/si16_pw/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -#nbands 8 -symmetry 1 -device gpu - -#Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type pw - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/README b/examples/README index 77e6bc8e55..864ce32b19 100644 --- a/examples/README +++ b/examples/README @@ -2,26 +2,108 @@ / Examples of ABACUS /*******************************************************************************/ -These examples show how to use ABACUS to run some specify calculations and how to -use the interfaces between ABACUS and some extenal softwares. +These examples show how to use ABACUS to run various types of calculations and how to use the interfaces between ABACUS and external software packages. -The examples interface_XXXX show the using of interface of ABACUS and XXXX +## Example Categories -Except for interface examples, a bash script `runall.sh` is required for each example -directory to be accessed by `dflow_run.py`. Each example directory may contains several -examples for different systems or input settings, where a bash script `run.sh` is -required to run the specific example. The `SETENV` is read by `run.sh` to get the -executable directory of abacus (`ABACUS_PATH`), number of processes (`ABACUS_NPROCS`) and -number of threads (`ABACUS_THREADS`). +The examples are organized into several categories based on their functionality: -How to run dflow_run.py: +- **01_bravais_lattice**: Examples of different Bravais lattice structures +- **02_geometry_optimization**: Geometry optimization calculations +- **03_scf**: Self-consistent field calculations +- **04_noncollinear**: Noncollinear spin calculations +- **05_soc**: Spin-orbit coupling calculations +- **06_smearing**: Different smearing methods for metallic systems +- **07_charge_mixing**: Different charge mixing methods +- **12_band**: Band structure calculations +- **13_dos**: Density of states calculations +- **20_hybrid**: Hybrid functional calculations +- **21_deepks**: DeePKS (deep learning based density functional theory) calculations +- **22_rt-tddft**: Real-time time-dependent DFT calculations +- **23_sdft**: Stochastic DFT calculations +- **24_lr-tddft**: Linear response time-dependent DFT calculations +- **25_vdw**: van der Waals correction calculations +- **26_berryphase**: Berry phase calculations for polarization +- **27_imp_sol**: Implicit solvation model calculations +- **28_efield**: External electric field calculations +- **29_dipole_corr**: Dipole correction calculations +- **30_elec_pot**: Electrostatic potential calculations +- **31_comp_charge**: Compensating charge calculations +- **32_bsse**: Basis set superposition error correction +- **33_pexsi**: PEXSI solver calculations for large systems +- **34_gpu**: GPU-accelerated calculations -- `python3 dflow_run.py --find 1`: - find all directories where `runall.sh` has been prepared. +## Directory Structure -- `python3 dflow_run.py --run 1`: - submmit dflow jobs. +Each example directory typically contains: -- `python3 dflow_run.py --post 1` - checkout the status of jobs. +- `INPUT`: Input file with calculation parameters +- `KPT`: k-point sampling file +- `STRU`: Crystal structure file +- `run.sh`: Script to run the specific example +- `runall.sh`: Script to run all examples in the directory (required for `dflow_run.py`) +- `SETENV`: Environment configuration file with ABACUS executable path and parallelization settings +## How to Run Examples + +### Running a Single Example + +1. Navigate to the example directory: + ```bash + cd examples/01_bravais_lattice/01_fcc_Si + ``` + +2. Check and modify the `SETENV` file if necessary to set the ABACUS executable path and parallelization settings: + ```bash + # Example SETENV file + export ABACUS_PATH=/path/to/abacus/executable + export ABACUS_NPROCS=4 + export ABACUS_THREADS=1 + ``` + +3. Run the example: + ```bash + bash run.sh + ``` + +### Running Examples with dflow_run.py + +The `dflow_run.py` script is provided to run examples using the DFlow workflow management system: + +- `python3 dflow_run.py --find 1`: Find all directories where `runall.sh` has been prepared +- `python3 dflow_run.py --run 1`: Submit DFlow jobs +- `python3 dflow_run.py --post 1`: Check the status of jobs + +## Input File Format + +ABACUS input files (`INPUT`) use a key-value format with parameters organized into sections. For detailed information about input parameters, please refer to the ABACUS user manual. + +## Output Files + +After running an example, output files will be generated in the `OUT.ABACUS` directory, including: + +- `OSZICAR`: Energy and convergence information +- `running_scf.log`: SCF calculation log +- `forces.dat`: Atomic forces +- `STRU_*`: Atomic positions (for MD calculations) +- Other system-specific output files + +## Tips for Using Examples + +- **Modify parameters**: Feel free to modify input parameters to explore different settings +- **Check convergence**: For production calculations, always check convergence with respect to basis set, k-point sampling, and other parameters +- **Use appropriate parallelization**: Adjust the number of processes and threads in `SETENV` based on your hardware +- **Refer to documentation**: For detailed information about specific features, refer to the ABACUS user manual + +## Troubleshooting + +- **Calculation not starting**: Check that ABACUS is properly installed and the `ABACUS_PATH` in `SETENV` is correct +- **Convergence issues**: Try increasing the number of SCF iterations (`scf_nmax`) or adjusting the mixing parameter (`mixing_beta`) +- **Memory errors**: Reduce the system size or adjust parallelization settings +- **Output files not generated**: Check the log files for error messages + +## References + +- **ABACUS User Manual**: For detailed information about ABACUS features and input parameters +- **ABACUS GitHub Repository**: [https://github.com/deepmodeling/abacus-develop](https://github.com/deepmodeling/abacus-develop) +- **DPFlow Documentation**: For information about using the DFlow workflow system diff --git a/examples/dflow_run.py b/examples/dflow_run.py old mode 100755 new mode 100644 index e2390fc6c2..1e0226fee3 --- a/examples/dflow_run.py +++ b/examples/dflow_run.py @@ -1,7 +1,6 @@ #!/usr/bin/env python3 import sys,copy,re -import argparse import json from typing import List from dflow import ( @@ -43,12 +42,8 @@ def __init__(self, infomode=1): @classmethod def get_input_sign(cls): return OPIOSign({ - "env_cmd": str, - "exepath": str, - "nproc": int, - "threads": int, - "input": Artifact(Path), - "tests": Artifact(Path), + 'input': Artifact(Path), + 'tests': Artifact(Path), }) @classmethod @@ -61,11 +56,13 @@ def get_output_sign(cls): def execute(self, op_in: OPIO) -> OPIO: cwd = os.getcwd() os.chdir(op_in["input"]) - cmd= op_in["env_cmd"] + " && " \ - "echo 'ABACUS_PATH=" + op_in["exepath"] + "' >> ../SETENV && " + \ - "echo 'ABACUS_NPROCS=%d"%op_in["nproc"] + "' >> ../SETENV && " + \ - "echo 'ABACUS_THREADS=%d"%op_in["threads"] + "' >> ../SETENV && " + \ - "bash runall.sh" + cmd="ulimit -s unlimited \ + && echo 'ABACUS_PATH=abacus' >> ../SETENV \ + && echo 'ABACUS_NPROCS=8' >> ../SETENV \ + && echo 'ABACUS_THREADS=1' >> ../SETENV \ + && export OMPI_ALLOW_RUN_AS_ROOT=1 \ + && export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 \ + && bash runall.sh" subprocess.call(cmd, shell=True) os.chdir(cwd) op_out = OPIO({ @@ -74,6 +71,12 @@ def execute(self, op_in: OPIO) -> OPIO: return op_out +cwd = os.getcwd() +pp_dir = os.path.join(cwd,'../tests/PP_ORB/') +os.chdir(pp_dir) +pp_orb = glob.glob('*') +os.chdir(cwd) + ### find all directories where runall.sh has been prepared def FindRunDirs(path): os.chdir(path) @@ -94,7 +97,7 @@ def FindRunDirs(path): return run_dir ### find all pp and orb files needed -def FindPPORB(path,pp_orb): +def FindPPORB(path): os.chdir(path) _stru = glob.glob('*/STRU') _stru.sort() @@ -104,7 +107,7 @@ def FindPPORB(path,pp_orb): with open(_stru[istru],'r') as fp: ilines = fp.read() for ipp in range(len(pp_orb)): - if pp_orb[ipp] in ilines: + if (re.search(".+?"+pp_orb[ipp],ilines)): pporb_list.append(pp_orb[ipp]) os.chdir('../') if len(pporb_list)==0: @@ -114,179 +117,58 @@ def FindPPORB(path,pp_orb): pporb_list_tmp = list(set(pporb_list)) return pporb_list_tmp -# funcs related to post process -def FindDirs(path): - os.chdir(path) - _dir = glob.glob('*') - _dir.sort() - find_dir = [] - for idir in range(len(_dir)): - if os.path.isdir(_dir[idir]): - find_dir.append(_dir[idir]) - os.chdir('../') - return find_dir - -def CheckRunningLogs(path): - os.chdir(path) - _files = glob.glob('running*') - file_status = {} - for ifile in range(len(_files)): - abspath = os.path.join(os.path.abspath('./'),_files[ifile]) - with open(_files[ifile],'r') as ff: - final_line = ff.read().split('\n')[-2] - if (re.search('Total Time',final_line)): - file_status[abspath] = "Ok\t" - else: - file_status[abspath] = "Failed\t" - os.chdir('../') - return file_status - -def CheckJobStatus(path): - sys_list = FindDirs(path) - os.chdir(path) - for isys in range(len(sys_list)): - #print(sys_list[isys]) - out_dir = FindDirs(sys_list[isys]) - if (len(out_dir)==0): - print("Failed\t No OUT.ABACUS directory in",path+"/"+sys_list[isys]) - else: - os.chdir(sys_list[isys]) - files_status = CheckRunningLogs(out_dir[0]) - for key in files_status: - print(files_status[key],key) - os.chdir('../') - os.chdir('../') - -def main(run_params,run_dir): +def main(): + abacus = PythonOPTemplate(AbacusExample,image='ABACUS_GNU',command=['python3']) jcwd = os.getcwd() - ### find all pp_orb files - pp_dir = os.path.join(jcwd,'../tests/PP_ORB/') - os.chdir(pp_dir) - pp_orb = glob.glob('*') - os.chdir(jcwd) - ### strip possible "&&" at the end of run_params["ENV_CMD"] - run_params["ENV_CMD"] = run_params["ENV_CMD"].strip().strip("&&") - ### define dflow OP - abacus = PythonOPTemplate(AbacusExample,image=run_params["LBG_IMAGE"] ,command=['python3']) job_list = [] + run_dir = FindRunDirs(cwd) os.makedirs('PP_ORB', exist_ok = True) - jobs_dict={} for idir in range(len(run_dir)): #print("") #print(run_dir[idir]) - pporb_list = FindPPORB(run_dir[idir],pp_orb) - #print(pporb_list) + pporb_list = FindPPORB(run_dir[idir]) pporb_files = [] for ipp in range(len(pporb_list)): shutil.copy2(os.path.join(pp_dir,pporb_list[ipp]),os.path.join(jcwd,'PP_ORB')) pporb_files.append(os.path.join(jcwd,'PP_ORB',pporb_list[ipp])) jpath = os.path.join(jcwd,run_dir[idir]) jobs = [jpath] - step_name = "ABACUS-EXAMPLE"+str(len(job_list)) - jobs_dict[step_name] = run_dir[idir] - abacus_example = Step(name=step_name, - template=abacus, - parameters={ - "exepath":run_params["EXE_PATH"], - "nproc" :run_params["NPROCS"], - "threads":run_params["NTHREADS"], - "env_cmd":run_params["ENV_CMD"]}, - artifacts={ - "input":upload_artifact(jobs), - "tests":upload_artifact(pporb_files)}) + abacus_example = Step(name="ABACUS-EXAMPLE"+str(len(job_list)),template=abacus,artifacts={"input": upload_artifact(jobs),"tests":upload_artifact(pporb_files)}) job_list.append(abacus_example) - wf = Workflow(name="abacus-functions", context=lebesgue_context, host="http://xxx.xxx") + wf = Workflow(name="abacus-test", context=lebesgue_context, host="http://xxx.xxx") wf.add(job_list) wf.submit() - f1 = open('check.log','w') - sys.stdout = f1 - print("Jobs submmited!") - print("Starts waiting...") - for key in jobs_dict: - print(key, jobs_dict[key]) - sys.stdout.flush() - step_status = [0]*len(job_list) while wf.query_status() in ["Pending","Running"]: for ii in range(len(job_list)): - step_name = "ABACUS-EXAMPLE"+str(ii) - if len(wf.query_step(name=step_name))==0: + if len(wf.query_step(name="ABACUS-EXAMPLE"+str(ii)))==0: continue else: - step = wf.query_step(name=step_name)[0] + step = wf.query_step(name="ABACUS-EXAMPLE"+str(ii))[0] if step.phase == 'Succeeded' and step_status[ii] == 0: download_artifact(step.outputs.artifacts["output"]) step_status[ii] = 1 - print(step_name, jobs_dict[step_name],' Finished!') - CheckJobStatus(os.path.join(jcwd,jobs_dict[step_name])) - sys.stdout.flush() time.sleep(4) assert(wf.query_status() == 'Succeeded') for ii in range(len(job_list)): - step_name = "ABACUS-EXAMPLE"+str(ii) - step = wf.query_step(name=step_name)[0] + step = wf.query_step(name="ABACUS-EXAMPLE"+str(ii)) if step.phase == 'Succeeded' and step_status[ii] == 0: download_artifact(step.outputs.artifacts["output"]) step_status[ii] = 1 - print(step_name, jobs_dict[step_name],' Finished!') - CheckJobStatus(os.path.join(jcwd,jobs_dict[step_name])) - sys.stdout.flush() - print("All done!!") - f1.close() shutil.rmtree('PP_ORB') -def RandomDisturbParser(): - parser = argparse.ArgumentParser( - description="Script to automatically run ABACUS examples with dflow") - parser.add_argument('-run', '--run', type=int, - default=0, help='run dflow: 1 run, default 0') - parser.add_argument('-post', '--post', type=int, - default=0, help='checkout job status: 1 check, default 0') - parser.add_argument('-find', '--find', type=int, - default=0, help='find directories having runall.sh: 1 find, default 0') - return parser.parse_args() - - if __name__ == "__main__": - args = RandomDisturbParser() - run = args.run - post = args.post - find = args.find lebesgue_context = LebesgueContext( - username="xxx@xxx.xxx", - password="xxxxxx", - executor="lebesgue_v2", - extra='{"scass_type":"c16_m32_cpu","program_id":xxx}', - app_name='Default', - org_id='123', - user_id='456', - tag='') - run_params={} - run_params["LBG_IMAGE"] = "ABACUS" - run_params["EXE_PATH"] = 'abacus' - run_params["NPROCS"] = 8 - run_params["NTHREADS"] = 1 - run_params["ENV_CMD"] = "ulimit -s unlimited && " + \ - ". /opt/intel/oneapi/setvars.sh" - cwd = os.getcwd() - ### find all directories where runall.sh has been prepared - run_dir = FindRunDirs(cwd) - ### or add examples directory manually - #run_dir = ["electrostatic_potential","scf","wfc"] - if run == 1: - main(run_params,run_dir) - elif post == 1: - for idir in range(len(run_dir)): - CheckJobStatus(run_dir[idir]) - elif find == 1: - for idir in range(len(run_dir)): - os.chdir(run_dir[idir]) - allfiles = glob.glob("*") - if "runall.sh" in allfiles: - print("ok",run_dir[idir],"has runall.sh" ) - else: - print("Warning",run_dir[idir],"has no runall.sh" ) - os.chdir("../") + username="xxx@xxx.xxx", + password="xxxxxx", + executor="lebesgue_v2", + extra='{"scass_type":"c16_m32_cpu","program_id":xxx}', + app_name='Default', + org_id='123', + user_id='456', + tag='', + ) + main() diff --git a/examples/interface_ShengBTE/LCAO/2nd/INPUT b/examples/interface_ShengBTE/LCAO/2nd/INPUT deleted file mode 100644 index 1ca1870848..0000000000 --- a/examples/interface_ShengBTE/LCAO/2nd/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix DIA-50 - -calculation scf -esolver_type ksdft -pseudo_dir ./ -orbital_dir ./ -nbands 45 -symmetry 1 -cal_force 1 -cal_stress 1 - -#Parameters (Accuracy) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 -basis_type lcao -ks_solver genelpa -gamma_only 0 -smearing_method gauss -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 - -stru_file STRU-001 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/interface_ShengBTE/PW/2nd/INPUT b/examples/interface_ShengBTE/PW/2nd/INPUT deleted file mode 100644 index de7f8ad991..0000000000 --- a/examples/interface_ShengBTE/PW/2nd/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix DIA-50 - -calculation scf -esolver_type ksdft -pseudo_dir ./ -nbands 45 -symmetry 1 -cal_force 1 -cal_stress 1 -kpar 6 - -#Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 -basis_type pw -ks_solver cg -smearing_method gauss -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 - -stru_file STRU-001 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/interface_dpgen/autotest/INPUT b/examples/interface_dpgen/autotest/INPUT deleted file mode 100644 index 01da910f27..0000000000 --- a/examples/interface_dpgen/autotest/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -# Created by Atomic Simulation Enviroment -calculation cell-relax -pseudo_rcut 10.0 -pseudo_mesh 1 -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -basis_type lcao -ks_solver genelpa -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 -scf_nmax 100 -scf_thr 1e-08 -kspacing 0.04 ### Abacus will generate/overwrite a KPT file when kspacing is used. -relax_nmax 100 -cal_force 1 -force_thr 0.001 -cal_stress 1 -stress_thr 0.01 -out_stru 1 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/interface_hefei-namd/INPUT b/examples/interface_hefei-namd/INPUT deleted file mode 100644 index f7d7a5b826..0000000000 --- a/examples/interface_hefei-namd/INPUT +++ /dev/null @@ -1,42 +0,0 @@ -INPUT_PARAMETERS - #Parameters (General) - suffix autotest - pseudo_dir ../../tests/PP_ORB - orbital_dir ../../tests/PP_ORB - nbands 8 - calculation md - - #Parameters (Accuracy) - ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] - scf_nmax 20 - - basis_type lcao - md_nstep 10 - - cal_stress 1 - stress_thr 1e-6 - cal_force 1 - force_thr_ev 1.0e-3 - - ks_solver genelpa - mixing_type broyden - mixing_beta 0.7 - - md_type nve - md_restart 0 - md_tfirst 10 - init_vel 1 - - read_file_dir ./ - - gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. - - out_wfc_lcao 1 - out_mat_hs 1 - cal_syns 1 - dmax 0.01 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/interface_hefei-namd/README b/examples/interface_hefei-namd/README deleted file mode 100644 index 14831e555e..0000000000 --- a/examples/interface_hefei-namd/README +++ /dev/null @@ -1,3 +0,0 @@ -Example case for Hefei-NAMD. - If cal_syns = 1 , the maximum displacement of all atoms in one step dmax(bohr) need to be set for calculating asynchronous overlap matrix. - Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/WFC_NAO_GAMMA1.dat . diff --git a/examples/interface_hefei-namd/STRU b/examples/interface_hefei-namd/STRU deleted file mode 100644 index 9a971f7450..0000000000 --- a/examples/interface_hefei-namd/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES - Si 1 Si_ONCV_PBE-1.0.upf - - NUMERICAL_ORBITAL - Si_gga_8au_60Ry_2s2p1d.orb - - LATTICE_CONSTANT - 10.2 - - LATTICE_VECTORS - 0.5 0.5 0 #latvec1 - 0.5 0 0.5 #latvec2 - 0 0.5 0.5 #latvec3 - - ATOMIC_POSITIONS - Cartesian - - Si #label - 0 #magnetism - 2 #number of atoms - 0 0 0 m 1 1 1 v 1.75205850628e-05 0.000155425594558 -3.99334763874e-05 - 0.241 0.255 0.250999999999 m 1 1 1 v -1.75205850628e-05 -0.000155425594558 3.99334763874e-05 diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT deleted file mode 100644 index cfbf1c4125..0000000000 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS - -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -ntype 1 -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -nbands 12 -calculation nscf -scf_nmax 50 -pw_diag_thr 1.0e-12 -scf_thr 1.0e-15 -init_chg file -symmetry 0 -towannier90 1 -wannier_method 1 -nnkpfile diamond.nnkp -basis_type lcao - - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/interface_wannier90/Readme.md b/examples/interface_wannier90/Readme.md deleted file mode 100644 index 1bfe049693..0000000000 --- a/examples/interface_wannier90/Readme.md +++ /dev/null @@ -1,7 +0,0 @@ -ABACUS to wannier90 step: - -1. You need a wannier90 input file `diamond.win`. then,you should run `wannier90 -pp diamond.win` and you will get `diamond.nnkp` file that is the necessary file for ABACUS. -2. Prepare ABACUS's `INPUT`, `STRU`, `KPT`, pseudopotential file, `diamond.nnkp` file. Especially pay attention to kpt file in nscf calculation. -3. First, you should do scf calculation, just like you always do. This step doesn't need `diamond.nnkp` file. Second, you should do nscf calculation, the kpt file is similar to "begin kpoints ..." in the `diamond.win` file. -4. After you run ABACUS nscf calculation, you will get `diamond.amn`, `diamond.mmn` and `UNK*` file in OUT.* folder. -5. Copy `diamond.amn`, `diamond.mmn`, `UNK*` file to wannier folder, then you can run `wannier90 diamond.win`, and you will get MLWF. There is a important things, you must set `wvfn_formatted = .true.` in `diamond.win`, otherwise the wannier90 code cannot read ABACUS file. diff --git a/examples/interface_wannier90/wannier/diamond.win b/examples/interface_wannier90/wannier/diamond.win deleted file mode 100644 index 321f3058e0..0000000000 --- a/examples/interface_wannier90/wannier/diamond.win +++ /dev/null @@ -1,96 +0,0 @@ -num_wann = 4 -num_iter = 20 - -wannier_plot=.true. -wannier_plot_supercell = 3 -wvfn_formatted = .true. - - -begin atoms_frac -C -0.12500 -0.1250 -0.125000 -C 0.12500 0.1250 0.125000 -end atoms_frac - - -begin projections -f=0.0,0.0,0.0:s -f=0.0,0.0,0.5:s -f=0.0,0.5,0.0:s -f=0.5,0.0,0.0:s -end projections - - -begin unit_cell_cart --1.613990 0.000000 1.613990 - 0.000000 1.613990 1.613990 --1.613990 1.613990 0.000000 -end unit_cell_cart - -mp_grid : 4 4 4 - -begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 -end kpoints diff --git a/examples/matrix_hs/out_hs2_multik/hrs1_nao.csr b/examples/matrix_hs/out_hs2_multik/hrs1_nao.csr deleted file mode 100644 index 24bf33e4f8..0000000000 --- a/examples/matrix_hs/out_hs2_multik/hrs1_nao.csr +++ /dev/null @@ -1,734 +0,0 @@ -Matrix Dimension of H(R): 26 -Matrix number of H(R): 183 --3 -1 1 156 - 1.88660844e-10 2.82259235e-09 -2.07877807e-10 -1.24075520e-09 -6.23633420e-10 7.56145468e-10 4.54818451e-09 2.26843641e-09 -9.35883582e-10 3.55764585e-10 3.45139693e-10 7.00625401e-10 1.06729376e-09 2.82259235e-09 5.82500259e-08 -4.22667627e-09 -2.58296362e-08 -1.26800288e-08 1.55959491e-08 9.60554743e-08 4.67878473e-08 -2.87428258e-08 8.96315769e-09 8.39682951e-09 2.73924894e-08 2.68894731e-08 2.07877807e-10 4.22667627e-09 -1.83863739e-09 1.14967811e-10 -1.28838388e-10 6.90139984e-09 -4.06639624e-10 -2.31295205e-09 4.08410049e-09 -1.37937770e-10 1.24075520e-09 2.58296362e-08 -1.83863739e-09 -1.13014278e-08 -5.51591218e-09 6.76773954e-09 4.20525449e-08 2.03032186e-08 -1.30030819e-08 3.77972075e-09 3.55155791e-09 1.30511775e-08 1.13391622e-08 6.23633420e-10 1.26800288e-08 1.14967811e-10 -5.51591218e-09 3.42098360e-10 -4.06639624e-10 2.07041995e-08 -1.21321072e-09 -6.90208834e-09 -1.37937770e-10 -1.10690676e-10 1.22735294e-08 -4.33052685e-10 -7.56145468e-10 -1.55959491e-08 -1.28838388e-10 6.76773954e-09 -4.06639624e-10 4.65768885e-10 -2.54163979e-08 1.43680308e-09 8.64089447e-09 2.27508730e-10 1.91224136e-10 -1.52329085e-08 4.77295477e-10 -4.54818451e-09 -9.60554743e-08 6.90139984e-09 4.20525449e-08 2.07041995e-08 -2.54163979e-08 -1.56548028e-07 -7.62491938e-08 4.88860213e-08 -1.42948564e-08 -1.34130842e-08 -4.89048482e-08 -4.28845693e-08 -2.26843641e-09 -4.67878473e-08 -4.06639624e-10 2.03032186e-08 -1.21321072e-09 1.43680308e-09 -7.62491938e-08 4.29724375e-09 2.57961619e-08 4.77295477e-10 3.78879791e-10 -4.57717727e-08 1.50029667e-09 -9.35883582e-10 -2.87428258e-08 2.31295205e-09 1.30030819e-08 6.90208834e-09 -8.64089447e-09 -4.88860213e-08 -2.57961619e-08 1.79101016e-08 -5.73094614e-09 -5.24635287e-09 -1.70309316e-08 -1.71910813e-08 3.55764585e-10 8.96315769e-09 -3.77972075e-09 1.37937770e-10 -2.27508730e-10 1.42948564e-08 -4.77295477e-10 -5.73094614e-09 9.96471188e-09 3.45139693e-10 8.39682951e-09 -3.55155791e-09 1.10690676e-10 -1.91224136e-10 1.34130842e-08 -3.78879791e-10 -5.24635287e-09 9.08694972e-09 7.00625401e-10 2.73924894e-08 -4.08410049e-09 -1.30511775e-08 -1.22735294e-08 1.52329085e-08 4.89048482e-08 4.57717727e-08 -1.70309316e-08 9.96471188e-09 9.08694972e-09 5.26657293e-09 2.98951501e-08 1.06729376e-09 2.68894731e-08 1.37937770e-10 -1.13391622e-08 4.33052685e-10 -4.77295477e-10 4.28845693e-08 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49 62 75 88 101 114 123 132 145 156 diff --git a/examples/matrix_hs/out_hs2_multik/srs1_nao.csr b/examples/matrix_hs/out_hs2_multik/srs1_nao.csr deleted file mode 100644 index 1a0154e458..0000000000 --- a/examples/matrix_hs/out_hs2_multik/srs1_nao.csr +++ /dev/null @@ -1,464 +0,0 @@ -Matrix Dimension of S(R): 26 -Matrix number of S(R): 183 --3 -1 1 0 --3 -1 2 0 --3 0 0 0 --3 0 1 0 --3 0 2 0 --3 0 3 0 --3 1 -1 0 --3 1 0 0 --3 1 1 0 --3 1 2 0 --3 2 -1 0 --3 2 0 0 --3 2 1 0 --3 3 0 0 --2 -2 1 0 --2 -2 2 0 --2 -1 0 169 - 1.25466617e-06 1.34349826e-05 1.31792447e-06 -6.58962236e-06 -3.95377341e-06 -4.39772254e-06 2.19886127e-05 1.31931676e-05 -2.43510507e-06 -1.31803928e-06 -7.90823570e-07 2.10886285e-06 3.95411785e-06 1.34349826e-05 1.43209127e-04 1.42696266e-05 -7.13481329e-05 -4.28088798e-05 -4.75690104e-05 2.37845052e-04 1.42707031e-04 -2.56801146e-05 -1.38997698e-05 -8.33986187e-06 2.22396317e-05 4.16993094e-05 -1.31792447e-06 -1.42696266e-05 -7.59910514e-07 7.04340302e-06 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8.29425526e-05 7.75001281e-04 8.23728840e-05 3.58342040e-04 9.30773600e-05 -2.73631522e-04 -1.18364611e-03 -3.10533823e-04 -2.78902609e-05 2.69156783e-05 8.09818213e-06 4.75843139e-05 3.37032945e-05 3.45593969e-05 3.22917201e-04 3.43220350e-05 1.60905699e-04 -1.92003453e-05 -1.14013134e-04 -5.33163371e-04 7.04983673e-05 -1.16209420e-05 1.26855161e-05 -3.97900833e-06 3.37032945e-05 -1.92605535e-05 - 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 -2 1 0 169 - 1.25466617e-06 1.34349826e-05 -1.31792447e-06 6.58962236e-06 3.95377341e-06 4.39772254e-06 -2.19886127e-05 -1.31931676e-05 -2.43510507e-06 -1.31803928e-06 -7.90823570e-07 2.10886285e-06 3.95411785e-06 1.34349826e-05 1.43209127e-04 -1.42696266e-05 7.13481329e-05 4.28088798e-05 4.75690104e-05 -2.37845052e-04 -1.42707031e-04 -2.56801146e-05 -1.38997698e-05 -8.33986187e-06 2.22396317e-05 4.16993094e-05 1.31792447e-06 1.42696266e-05 -7.59910514e-07 7.04340302e-06 4.22604181e-06 2.62355898e-06 -2.36453257e-05 -1.41871954e-05 -2.82105641e-06 -8.15449649e-07 -4.89269790e-07 2.31661906e-06 4.34366074e-06 -6.58962236e-06 -7.13481329e-05 7.04340302e-06 -3.45682450e-05 -2.11302091e-05 -2.36453257e-05 1.16121122e-04 7.09359772e-05 1.30098686e-05 7.11294712e-06 4.34366074e-06 -1.09506581e-05 -2.13388414e-05 -3.95377341e-06 -4.28088798e-05 4.22604181e-06 -2.11302091e-05 -1.20293553e-05 -1.41871954e-05 7.09359772e-05 4.04560801e-05 7.80592115e-06 4.34366074e-06 2.47970899e-06 -7.32931955e-06 -1.23985450e-05 -4.39772254e-06 -4.75690104e-05 2.62355898e-06 -2.36453257e-05 -1.41871954e-05 -9.01114524e-06 7.91031105e-05 4.74618663e-05 9.57494961e-06 2.89015053e-06 1.73409032e-06 -7.88460418e-06 -1.47836328e-05 2.19886127e-05 2.37845052e-04 -2.36453257e-05 1.16121122e-04 7.09359772e-05 7.91031105e-05 -3.88706075e-04 -2.37309331e-04 -4.43453012e-05 -2.42318426e-05 -1.47836328e-05 3.73852938e-05 7.26955279e-05 1.31931676e-05 1.42707031e-04 -1.41871954e-05 7.09359772e-05 4.04560801e-05 4.74618663e-05 -2.37309331e-04 -1.35576122e-04 -2.66071807e-05 -1.47836328e-05 -8.46263429e-06 2.48764488e-05 4.23131714e-05 -2.43510507e-06 -2.56801146e-05 2.82105641e-06 -1.30098686e-05 -7.80592115e-06 -9.57494961e-06 4.43453012e-05 2.66071807e-05 3.61548803e-06 1.99797541e-06 1.19878524e-06 -3.12952049e-06 -5.86785091e-06 -1.31803928e-06 -1.38997698e-05 8.15449649e-07 -7.11294712e-06 -4.34366074e-06 -2.89015053e-06 2.42318426e-05 1.47836328e-05 1.99797541e-06 9.59219321e-07 5.71522584e-07 -1.69390265e-06 -3.20700306e-06 -7.90823570e-07 -8.33986187e-06 4.89269790e-07 -4.34366074e-06 -2.47970899e-06 -1.73409032e-06 1.47836328e-05 8.46263429e-06 1.19878524e-06 5.71522584e-07 3.49595231e-07 -1.04545744e-06 -1.90867338e-06 2.10886285e-06 2.22396317e-05 -2.31661906e-06 1.09506581e-05 7.32931955e-06 7.88460418e-06 -3.73852938e-05 -2.48764488e-05 -3.12952049e-06 -1.69390265e-06 -1.04545744e-06 2.59560990e-06 5.15449757e-06 3.95411785e-06 4.16993094e-05 -4.34366074e-06 2.13388414e-05 1.23985450e-05 1.47836328e-05 -7.26955279e-05 -4.23131714e-05 -5.86785091e-06 -3.20700306e-06 -1.90867338e-06 5.15449757e-06 9.51122747e-06 - 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 -2 2 -2 0 -2 2 -1 0 -3 -3 0 0 -3 -2 -1 0 -3 -2 0 0 -3 -2 1 0 -3 -1 -2 0 -3 -1 -1 0 -3 -1 0 0 -3 -1 1 0 -3 0 -3 0 -3 0 -2 0 -3 0 -1 0 -3 0 0 0 -3 1 -2 0 -3 1 -1 0 diff --git a/examples/matrix_hs/out_hs_gammaonly/README b/examples/matrix_hs/out_hs_gammaonly/README deleted file mode 100644 index d97146726e..0000000000 --- a/examples/matrix_hs/out_hs_gammaonly/README +++ /dev/null @@ -1 +0,0 @@ -test for output H matrix with gamma_only diff --git a/examples/matrix_hs/out_hs_gammaonly/hks1_nao.txt b/examples/matrix_hs/out_hs_gammaonly/hks1_nao.txt deleted file mode 100644 index 486577004e..0000000000 --- a/examples/matrix_hs/out_hs_gammaonly/hks1_nao.txt +++ /dev/null @@ -1,26 +0,0 @@ -26 -0.667426 -0.00577672 6.66134e-16 1.05474e-15 2.22045e-16 -9.99201e-16 2.27596e-15 -1.72085e-15 3.56416e-16 2.77556e-16 -5.48173e-16 -1.87877e-17 2.56739e-16 -0.0467044 -0.165416 -3.46945e-17 2.34188e-17 6.67869e-17 -3.46945e-18 1.14492e-16 1.17961e-16 -1.11235e-18 -8.67362e-19 -1.77809e-17 -1.45931e-20 6.50521e-18 - 0.420034 -1.249e-16 -4.71845e-16 -1.38778e-17 5.27356e-16 3.88578e-16 -1.94289e-16 -1.48744e-16 1.45717e-16 1.59595e-16 -6.62297e-18 -4.16334e-17 -0.165416 0.0123406 -4.05058e-16 1.46584e-16 2.12504e-16 2.08167e-17 -1.9082e-17 1.04083e-17 2.16017e-17 -2.55872e-17 1.32273e-17 7.85445e-17 -1.0842e-17 - -0.16893 3.95517e-16 -6.93889e-18 0.0337084 -1.45717e-16 2.08167e-17 2.77556e-16 -1.6654e-16 -3.05312e-15 -3.26076e-17 0.0009804 1.34441e-17 -2.77556e-17 0.0361199 -2.64545e-17 -8.23994e-18 -0.0262868 -5.89806e-17 -7.28584e-17 1.51788e-18 1.40946e-18 -1.36609e-17 4.34465e-19 0.0230036 - -0.16893 -5.44703e-16 1.94289e-16 0.0337084 -8.32667e-17 0 1.16573e-15 0.0009804 1.66533e-16 1.22125e-15 -2.0383e-17 1.14492e-16 -1.47451e-17 0.0361199 6.93889e-18 2.42861e-17 -0.0262868 1.21431e-17 1.20889e-17 2.23346e-17 0.0230036 1.19262e-17 -2.19009e-17 - -0.16893 6.59195e-17 -7.63278e-17 0.0337084 -2.22045e-16 0.0009804 7.77149e-16 -9.4369e-16 -2.22045e-16 2.90566e-17 -2.08167e-17 -3.46945e-18 -3.46945e-18 0.0361199 -6.93889e-17 1.73472e-18 -0.0262868 1.57751e-17 0.0230036 2.22261e-17 4.33681e-18 4.33681e-18 - 0.613038 3.46945e-16 1.97758e-16 -5.55112e-17 3.05284e-16 -1.249e-15 1.02888e-16 -0.00145848 1.71304e-17 -7.71952e-17 -0.0262868 -1.73472e-17 -1.73472e-18 -0.087916 -5.37764e-17 -1.9082e-17 -5.96311e-17 -1.0842e-18 1.33032e-16 1.21656e-18 -0.0208659 - 0.613038 -3.46945e-17 6.93889e-16 -2.77556e-17 -0.00145848 2.22045e-16 8.32667e-16 -1.53902e-16 2.42861e-17 -4.90059e-17 -0.0262868 7.76289e-17 -7.28584e-17 -0.087916 -1.04083e-17 4.43439e-17 -4.85723e-17 -0.0208659 2.07083e-17 4.08744e-17 - 0.613038 -2.77556e-16 -0.00145848 3.05298e-16 1.66533e-16 3.33067e-16 4.91144e-17 -3.90313e-17 -2.42861e-17 3.81639e-17 -0.0262868 -5.46438e-17 4.94396e-17 -0.087916 4.55365e-18 -0.0208659 -9.06393e-17 -1.65883e-16 2.38524e-17 - 0.683454 2.498e-16 2.77556e-16 -5.64478e-16 -3.46945e-16 2.84816e-18 -8.23245e-18 0 8.67362e-19 -2.60209e-18 1.9082e-17 -4.33681e-18 1.38778e-17 0.0111584 -3.46945e-18 -9.54098e-18 -1.10143e-19 -7.80626e-18 - 0.682267 1.23165e-16 2.42861e-16 2.25514e-16 2.95987e-17 8.84709e-17 2.77556e-17 1.82146e-17 -0.0230036 4.85723e-17 1.04083e-17 0.0208659 3.93701e-18 -0.0219642 -4.33681e-19 8.91756e-18 -6.07153e-18 - 0.682267 -1.94289e-16 -5.74193e-16 2.49366e-18 -6.93889e-18 6.93889e-18 -0.0230036 1.38778e-17 -4.16334e-17 0.0208659 2.77556e-17 4.68917e-18 -9.32414e-18 -0.0219642 -1.20482e-17 3.1225e-17 - 0.683454 -1.80139e-17 1.15786e-18 1.21869e-17 -1.04991e-18 8.67362e-19 -1.0842e-17 -4.42993e-18 -4.85723e-17 2.77556e-17 -9.64902e-19 -1.47451e-17 1.30104e-17 0.0111584 -1.43321e-18 - 0.682267 -2.50451e-17 -2.60209e-18 -0.0230036 1.47451e-17 -1.30104e-17 0.0208659 3.81639e-17 1.38778e-17 2.12368e-17 -6.28837e-18 3.46945e-18 -2.14579e-19 -0.0219642 - -0.667426 -0.00577672 1.83664e-15 -2.38652e-15 -1.28023e-15 1.06902e-15 -3.02015e-15 -1.13971e-15 2.18617e-16 1.89952e-16 3.6993e-16 7.61535e-16 -6.23199e-16 - 0.420034 3.13118e-16 4.15466e-16 -4.0766e-17 -1.06165e-15 -2.46331e-16 4.83988e-16 -9.78895e-17 3.03577e-18 -1.77809e-17 -1.48166e-16 -1.30104e-18 - -0.16893 5.61183e-16 -3.02709e-16 0.0337084 2.25514e-16 1.49186e-16 -2.81979e-15 2.09597e-15 -9.49334e-16 6.30305e-17 -0.0009804 - -0.16893 -3.55618e-16 2.00361e-16 0.0337084 -1.0842e-16 2.04806e-16 1.01134e-15 -0.0009804 3.09561e-15 2.59775e-16 - -0.16893 2.45463e-16 -1.15359e-16 0.0337084 9.28728e-16 -0.0009804 8.52176e-16 -2.38308e-16 2.44986e-15 - 0.613038 -9.54098e-17 3.1225e-17 1.06295e-15 8.77309e-16 3.42608e-17 -4.49378e-17 0.00145848 - 0.613038 -6.245e-17 -6.00214e-16 4.28043e-16 0.00145848 -1.23968e-15 3.43909e-16 - 0.613038 -1.79761e-16 0.00145848 -2.58487e-16 3.12337e-15 6.2797e-16 - 0.683454 1.32815e-17 1.2528e-16 -1.66977e-16 5.21284e-16 - 0.682267 -1.0365e-16 -1.50921e-16 -4.90059e-17 - 0.682267 7.78457e-17 1.90386e-16 - 0.683454 -9.35413e-17 - 0.682267 diff --git a/examples/matrix_hs/out_hs_gammaonly/sks1_nao.txt b/examples/matrix_hs/out_hs_gammaonly/sks1_nao.txt deleted file mode 100644 index 6f8e26d7a6..0000000000 --- a/examples/matrix_hs/out_hs_gammaonly/sks1_nao.txt +++ /dev/null @@ -1,26 +0,0 @@ -26 1.00016 0.00183017 0 1.35525e-20 0 0 -5.42101e-20 0 1.35525e-20 0 0 6.89852e-20 0 0.0467828 0.235351 0 0 0 0 0 0 0 0 0 0 0 - 1.01987 0 0 0 0 0 0 1.0842e-19 0 0 7.53781e-19 0 0.235351 0.608579 0 0 0 0 0 0 0 0 0 0 0 - 0.99825 0 0 0.00606302 0 0 0 1.35525e-20 0 0 0 0 0 -0.0835115 0 0 0.149291 0 0 0 0 0 0 -0.041746 - 0.99825 0 0 0.00606302 0 0 0 0 -6.77626e-21 0 0 0 0 -0.0835115 0 0 0.149291 0 0 0 -0.041746 0 0 - 0.99825 0 0 0.00606302 0 0 -6.77626e-21 0 0 0 0 0 0 -0.0835115 0 0 0.149291 0 -0.041746 0 0 0 - 0.978782 0 0 0 0 0 0 0 0 0 0.149291 0 0 -0.130523 0 0 0 0 0 0 0.13949 - 0.978782 0 0 0 0 2.71051e-20 0 0 0 0 0.149291 0 0 -0.130523 0 0 0 0.13949 0 0 - 0.978782 0 0 -2.71051e-20 0 0 0 0 0 0 0.149291 0 0 -0.130523 0 0.13949 0 0 0 - 0.997963 0 0 2.07622e-20 0 0 0 0 0 0 0 0 0 0.00629285 0 0 0 0 - 0.998115 0 0 0 0 0 0 0 0.041746 0 0 -0.13949 0 0.00784176 0 0 0 - 0.998115 0 0 0 0 0 0.041746 0 0 -0.13949 0 0 0 0.00784176 0 0 - 0.997963 0 0 0 0 0 0 0 0 0 0 0 0 0.00629285 0 - 0.998115 0 0 0.041746 0 0 -0.13949 0 0 0 0 0 0 0.00784176 - 1.00016 0.00183017 0 1.35525e-20 0 0 -5.42101e-20 0 1.35525e-20 0 0 6.89852e-20 0 - 1.01987 0 0 0 0 0 0 1.0842e-19 0 0 7.53781e-19 0 - 0.99825 0 0 0.00606302 0 0 0 1.35525e-20 0 0 0 - 0.99825 0 0 0.00606302 0 0 0 0 -6.77626e-21 0 - 0.99825 0 0 0.00606302 0 0 -6.77626e-21 0 0 - 0.978782 0 0 0 0 0 0 0 - 0.978782 0 0 0 0 2.71051e-20 0 - 0.978782 0 0 -2.71051e-20 0 0 - 0.997963 0 0 2.07622e-20 0 - 0.998115 0 0 0 - 0.998115 0 0 - 0.997963 0 - 0.998115 diff --git a/examples/relax/lcao_output/INPUT b/examples/relax/lcao_output/INPUT deleted file mode 100644 index 54175c33fd..0000000000 --- a/examples/relax/lcao_output/INPUT +++ /dev/null @@ -1,42 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation relax #cell-relax -ecutwfc 10 -scf_nmax 20 - -basis_type lcao -relax_nmax 1 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 - -relax_new 0 -relax_method bfgs - -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -nspin 1 - -out_mat_hs 0 // note -out_mat_tk 1 // note -out_mat_l 1 // note -out_chg 0 8 // note -out_pot 0 -out_dmk 0 // note -out_dmr 0 // note -#out_wfc_lcao 1 // OK -out_dos 0 -out_band 0 -out_stru 0 -out_app_flag 0 - diff --git a/examples/relax/lcao_output/STRU b/examples/relax/lcao_output/STRU deleted file mode 100644 index 7e9164b324..0000000000 --- a/examples/relax/lcao_output/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.21 #Lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -4.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 1 1 1 #x,y,z, move_x, move_y, move_z -0.27 0.25 0.25 1 1 1 diff --git a/examples/relax/pw_output/INPUT b/examples/relax/pw_output/INPUT deleted file mode 100644 index 152e3d66ed..0000000000 --- a/examples/relax/pw_output/INPUT +++ /dev/null @@ -1,46 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation relax -ecutwfc 10 -scf_nmax 20 - -basis_type pw -relax_nmax 4 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -ks_solver cg -mixing_type broyden -mixing_beta 0.7 - -relax_new 0 -relax_method lbfgs - -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB - -nspin 4 - -out_freq_ion 1 -#out_freq_elec 0 - -out_chg 1 # chg.txt g -out_pot 1 # pot.txt g -out_wfc_pw 1 # wfkx_pw.txt g -out_dos 1 # dos.txt g -out_elf 1 # elf.txt -out_band 1 # eig.txt -out_stru 1 # g - -out_app_flag 0 - -kpar 1 -symmetry -1 - - diff --git a/examples/relax/pw_output/KPT b/examples/relax/pw_output/KPT deleted file mode 100644 index adf1f61380..0000000000 --- a/examples/relax/pw_output/KPT +++ /dev/null @@ -1,5 +0,0 @@ -K_POINTS -0 -Gamma -2 2 2 0 0 0 - diff --git a/examples/relax/pw_output/STRU b/examples/relax/pw_output/STRU deleted file mode 100644 index 59b8a3e1a2..0000000000 --- a/examples/relax/pw_output/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.21 #Lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.27 0.243 0.233 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/FitRun.sh b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/FitRun.sh deleted file mode 100755 index 7fd003fff7..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/FitRun.sh +++ /dev/null @@ -1,62 +0,0 @@ -#!/bin/bash - -stru_start=10.00 -max=40 -delta=0.01 -count=1 -#element="Si" - -while [ $count -le $max ] -do - -latA=`echo " $stru_start + $count*$delta" |bc` -stru=`echo " ($stru_start + $count*$delta)* 1.88972687777" |bc` -echo " stru_num=stru-$latA" -#relax_nmax=1 - -file="out_data_$latA" -test -d $file || mkdir $file - -#mkdir $dis -cd $file -cat > STRU << EOF -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -$latA - -LATTICE_VECTORS -0.5 0.5 0.0 -0.5 0.0 0.5 -0.0 0.5 0.5 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 - -EOF -cp ../INPUT ./ -cp ../KPT ./ -cp ../Si.pz-vbc.UPF ./ -cp ../Si_50Ry_8.0au_dzp ./ -cp ../Submit_Einstein_intel.sh ./ -#../RunTest 12 -#cp ../node_openmpi . -#mpiexec -np 8 -machinefile node_openmpi ../../../bin/MESIA-ALPHA.fp_mpi.x -#../../../bin/MESIA-ALPHA.fp_mpi.x -#mpiexec -n 6 -machinefile ../../../bin/MESIA-ALPHA.fp_mpi.x > Log.txt -#/home/liuxiaohui/svn_test/bin/MESIA-ALPHA.fp_mpi.x > Log.txt $ -qsub Submit_Einstein_intel.sh -cd ../ - -let count++ -done diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/INPUT deleted file mode 100644 index 9482a72b92..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix fit -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation scf - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -ks_solver hpseps -gamma_only 0 - -#relax_nmax 2 -#force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#cal_stress 1 -#cell_factor 10 -#stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/STRU deleted file mode 100644 index 615d9cf6c4..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -5.11 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 - 2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03 - 3.21780017097E-03 3.29925917012E-03 3.38278031365E-03 3.46841580500E-03 - 3.55621916913E-03 3.64624528601E-03 3.73855042489E-03 3.83319227948E-03 - 3.93023000403E-03 4.02972425027E-03 4.13173720535E-03 4.23633263067E-03 - 4.34357590180E-03 4.45353404926E-03 4.56627580048E-03 4.68187162272E-03 - 4.80039376712E-03 4.92191631390E-03 5.04651521860E-03 5.17426835959E-03 - 5.30525558674E-03 5.43955877133E-03 5.57726185723E-03 5.71845091334E-03 - 5.86321418742E-03 6.01164216124E-03 6.16382760710E-03 6.31986564586E-03 - 6.47985380639E-03 6.64389208648E-03 6.81208301540E-03 6.98453171795E-03 - 7.16134598020E-03 7.34263631681E-03 7.52851604013E-03 7.71910133106E-03 - 7.91451131160E-03 8.11486811934E-03 8.32029698382E-03 8.53092630477E-03 - 8.74688773236E-03 8.96831624951E-03 9.19535025627E-03 9.42813165627E-03 - 9.66680594547E-03 9.91152230307E-03 1.01624336848E-02 1.04196969183E-02 - 1.06834728016E-02 1.09539262032E-02 1.12312261653E-02 1.15155460093E-02 - 1.18070634444E-02 1.21059606785E-02 1.24124245322E-02 1.27266465552E-02 - 1.30488231466E-02 1.33791556773E-02 1.37178506158E-02 1.40651196574E-02 - 1.44211798568E-02 1.47862537629E-02 1.51605695591E-02 1.55443612047E-02 - 1.59378685820E-02 1.63413376461E-02 1.67550205781E-02 1.71791759435E-02 - 1.76140688530E-02 1.80599711289E-02 1.85171614747E-02 1.89859256492E-02 - 1.94665566453E-02 1.99593548730E-02 2.04646283472E-02 2.09826928803E-02 - 2.15138722794E-02 2.20584985491E-02 2.26169120985E-02 2.31894619542E-02 - 2.37765059784E-02 2.43784110929E-02 2.49955535079E-02 2.56283189576E-02 - 2.62771029408E-02 2.69423109688E-02 2.76243588182E-02 2.83236727911E-02 - 2.90406899815E-02 2.97758585485E-02 3.05296379963E-02 3.13024994618E-02 - 3.20949260084E-02 3.29074129285E-02 3.37404680529E-02 3.45946120682E-02 - 3.54703788422E-02 3.63683157577E-02 3.72889840544E-02 3.82329591799E-02 - 3.92008311496E-02 4.01932049148E-02 4.12107007415E-02 4.22539545976E-02 - 4.33236185509E-02 4.44203611761E-02 4.55448679730E-02 4.66978417950E-02 - 4.78800032883E-02 4.90920913422E-02 5.03348635513E-02 5.16090966887E-02 - 5.29155871916E-02 5.42551516589E-02 5.56286273622E-02 5.70368727685E-02 - 5.84807680770E-02 5.99612157692E-02 6.14791411732E-02 6.30354930418E-02 - 6.46312441454E-02 6.62673918806E-02 6.79449588929E-02 6.96649937163E-02 - 7.14285714286E-02 7.32367943232E-02 7.50907925983E-02 7.69917250632E-02 - 7.89407798625E-02 8.09391752191E-02 8.29881601949E-02 8.50890154723E-02 - 8.72430541543E-02 8.94516225851E-02 9.17161011920E-02 9.40379053477E-02 - 9.64184862554E-02 9.88593318558E-02 1.01361967757E-01 1.03927958187E-01 - 1.06558906974E-01 1.09256458547E-01 1.12022298964E-01 1.14858156963E-01 - 1.17765805050E-01 1.20747060599E-01 1.23803786991E-01 1.26937894780E-01 - 1.30151342885E-01 1.33446139817E-01 1.36824344930E-01 1.40288069712E-01 - 1.43839479105E-01 1.47480792855E-01 1.51214286901E-01 1.55042294799E-01 - 1.58967209178E-01 1.62991483238E-01 1.67117632280E-01 1.71348235283E-01 - 1.75685936511E-01 1.80133447168E-01 1.84693547094E-01 1.89369086499E-01 - 1.94162987747E-01 1.99078247183E-01 2.04117937005E-01 2.09285207181E-01 - 2.14583287425E-01 2.20015489208E-01 2.25585207835E-01 2.31295924560E-01 - 2.37151208767E-01 2.43154720199E-01 2.49310211247E-01 2.55621529293E-01 - 2.62092619116E-01 2.68727525357E-01 2.75530395050E-01 2.82505480209E-01 - 2.89657140489E-01 2.96989845911E-01 3.04508179655E-01 3.12216840924E-01 - 3.20120647881E-01 3.28224540665E-01 3.36533584471E-01 3.45052972722E-01 - 3.53788030314E-01 3.62744216941E-01 3.71927130513E-01 3.81342510648E-01 - 3.90996242266E-01 4.00894359264E-01 4.11043048286E-01 4.21448652594E-01 - 4.32117676029E-01 4.43056787079E-01 4.54272823043E-01 4.65772794309E-01 - 4.77563888734E-01 4.89653476136E-01 5.02049112899E-01 5.14758546701E-01 - 5.27789721352E-01 5.41150781760E-01 5.54850079022E-01 5.68896175645E-01 - 5.83297850898E-01 5.98064106295E-01 6.13204171227E-01 6.28727508728E-01 - 6.44643821388E-01 6.60963057422E-01 6.77695416883E-01 6.94851358040E-01 - 7.12441603915E-01 7.30477148985E-01 7.48969266052E-01 7.67929513291E-01 - 7.87369741474E-01 8.07302101377E-01 8.27739051373E-01 8.48693365221E-01 - 8.70178140050E-01 8.92206804543E-01 9.14793127333E-01 9.37951225606E-01 - 9.61695573929E-01 9.86041013291E-01 1.01100276038E+00 1.03659641711E+00 - 1.06283798035E+00 1.08974385192E+00 1.11733084887E+00 1.14561621398E+00 - 1.17461762651E+00 1.20435321329E+00 1.23484156004E+00 1.26610172296E+00 - 1.29815324067E+00 1.33101614642E+00 1.36471098059E+00 1.39925880354E+00 - 1.43468120880E+00 1.47100033651E+00 1.50823888732E+00 1.54642013654E+00 - 1.58556794867E+00 1.62570679239E+00 1.66686175578E+00 1.70905856203E+00 - 1.75232358551E+00 1.79668386827E+00 1.84216713694E+00 1.88880182004E+00 - 1.93661706576E+00 1.98564276019E+00 2.03590954598E+00 2.08744884152E+00 - 2.14029286053E+00 2.19447463225E+00 2.25002802205E+00 2.30698775262E+00 - 2.36538942562E+00 2.42526954402E+00 2.48666553483E+00 2.54961577255E+00 - 2.61415960312E+00 2.68033736854E+00 2.74819043207E+00 2.81776120409E+00 - 2.88909316858E+00 2.96223091035E+00 3.03722014286E+00 3.11410773684E+00 - 3.19294174952E+00 3.27377145474E+00 3.35664737368E+00 3.44162130651E+00 - 3.52874636468E+00 3.61807700420E+00 3.70966905963E+00 3.80357977898E+00 - 3.89986785951E+00 3.99859348440E+00 4.09981836039E+00 4.20360575631E+00 - 4.31002054267E+00 4.41912923217E+00 4.53100002129E+00 4.64570283293E+00 - 4.76330936007E+00 4.88389311061E+00 5.00752945333E+00 5.13429566498E+00 - 5.26427097854E+00 5.39753663284E+00 5.53417592323E+00 5.67427425373E+00 - 5.81791919035E+00 5.96520051586E+00 6.11621028587E+00 6.27104288641E+00 - 6.42979509289E+00 6.59256613062E+00 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1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 - 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 - 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 - 7.19458810000E-01 7.25956080000E-01 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a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/Si_50Ry_8.0au_dzp +++ /dev/null @@ -1,1028 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 8 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 - 1.288481751463e-01 1.301175359778e-01 1.314849184530e-01 1.329495133307e-01 - 1.345104531994e-01 1.361668128665e-01 1.379176097784e-01 1.397618044715e-01 - 1.416983010537e-01 1.437259477188e-01 1.458435372923e-01 1.480498078117e-01 - 1.503434431400e-01 1.527230736133e-01 1.551872767246e-01 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b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/Submit_Einstein_intel.sh deleted file mode 100755 index f21568af0c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/00-Fit/Submit_Einstein_intel.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=16 -#PBS -l walltime=1960:00:00 -#PBS -j oe -#PBS -V -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/INPUT deleted file mode 100644 index 2e3648488f..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/STRU deleted file mode 100644 index 8ab016e554..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 - 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7.87743827421E-01 6.72499754486E-01 5.64886853880E-01 4.65791272651E-01 - 3.75874375649E-01 2.95558054602E-01 2.25020220603E-01 1.64200872170E-01 - 1.12818183205E-01 7.03935438731E-02 3.62838054778E-02 9.71859914461E-03 - -1.01596826759E-02 -2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02 - -4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02 - -3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02 - -1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03 - -5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03 - -1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04 - -2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05 - -2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06 - -1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07 - -6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09 - -9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11 - -5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14 - -8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 359 - 8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05 - 1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05 - 1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05 - 1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05 - 1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05 - 2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05 - 2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 - 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 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8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 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$PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/INPUT deleted file mode 100644 index 2e3648488f..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/STRU deleted file mode 100644 index 472fe6ec36..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.00 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 - 2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03 - 3.21780017097E-03 3.29925917012E-03 3.38278031365E-03 3.46841580500E-03 - 3.55621916913E-03 3.64624528601E-03 3.73855042489E-03 3.83319227948E-03 - 3.93023000403E-03 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5.25933262823E-01 5.39586302672E-01 5.53609399804E-01 - 5.68013537551E-01 5.82810102875E-01 5.98010894767E-01 6.13628010107E-01 - 6.29674078921E-01 6.46162080475E-01 6.63105419297E-01 6.80517935326E-01 - 6.98414023571E-01 7.16808365698E-01 7.35716295867E-01 7.55153514338E-01 - 7.75136199529E-01 7.95681049339E-01 8.16805222984E-01 8.38526384581E-01 - 8.60862645067E-01 8.83832545413E-01 9.07455135237E-01 9.31749775238E-01 - 9.56736315641E-01 9.82434881745E-01 1.00886586083E+00 1.03604994313E+00 - 1.06400793560E+00 1.09276068243E+00 1.12232905792E+00 1.15273367149E+00 - 1.18399485913E+00 1.21613254242E+00 1.24916582175E+00 1.28311297284E+00 - 1.31799105927E+00 1.35381566890E+00 1.39060060601E+00 1.42835735455E+00 - 1.46709485250E+00 1.50681876944E+00 1.54753113374E+00 1.58922956197E+00 - 1.63190664683E+00 1.67554912182E+00 1.72013702621E+00 1.76564272181E+00 - 1.81202986062E+00 1.85925230289E+00 1.90725273817E+00 1.95596150586E+00 - 2.00529507253E+00 2.05515448975E+00 2.10542389119E+00 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-2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02 - -4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02 - -3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02 - -1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03 - -5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03 - -1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04 - -2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05 - -2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06 - -1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07 - -6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09 - -9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11 - -5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14 - -8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 359 - 8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05 - 1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05 - 1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05 - 1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05 - 1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05 - 2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05 - 2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 - 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 - 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 - 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 - 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 - 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 - 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 - 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 - 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 - 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 - 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 - 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 - 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 - 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 - 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 - 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 - 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 - 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 - 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 - 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 - 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 - 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 - 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 - 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 - 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 - 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 - 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 - 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 - 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 - 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 - 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 - 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 - 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 - 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 - 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 - 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 - 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 - 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 - 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 - 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 - 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 -*P 1 2.00 Wavefunction - 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 - 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07 - 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07 - 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06 - 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06 - 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06 - 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06 - 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06 - 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06 - 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06 - 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06 - 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06 - 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06 - 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06 - 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05 - 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05 - 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05 - 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05 - 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05 - 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05 - 3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05 - 3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05 - 4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05 - 5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05 - 6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05 - 8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05 - 1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04 - 1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04 - 1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04 - 1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04 - 2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04 - 2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04 - 3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04 - 4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04 - 5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04 - 6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04 - 7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04 - 9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 1.06186790000E-03 - 1.11633250000E-03 1.17359180000E-03 1.23378930000E-03 1.29707590000E-03 - 1.36361040000E-03 1.43355940000E-03 1.50709850000E-03 1.58441200000E-03 - 1.66569400000E-03 1.75114830000E-03 1.84098940000E-03 1.93544270000E-03 - 2.03474530000E-03 2.13914660000E-03 2.24890870000E-03 2.36430720000E-03 - 2.48563210000E-03 2.61318830000E-03 2.74729620000E-03 2.88829310000E-03 - 3.03653340000E-03 3.19239000000E-03 3.35625510000E-03 3.52854080000E-03 - 3.70968110000E-03 3.90013180000E-03 4.10037280000E-03 4.31090860000E-03 - 4.53226980000E-03 4.76501450000E-03 5.00972970000E-03 5.26703300000E-03 - 5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03 - 6.76631660000E-03 7.11402880000E-03 7.47964760000E-03 7.86409830000E-03 - 8.26835490000E-03 8.69344170000E-03 9.14043630000E-03 9.61047250000E-03 - 1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02 - 1.23502670000E-02 1.29858920000E-02 1.36543300000E-02 1.43572860000E-02 - 1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02 - 1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02 - 2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02 - 2.75938960000E-02 2.90176730000E-02 3.05151040000E-02 3.20899900000E-02 - 3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02 - 4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02 - 5.04774590000E-02 5.30819960000E-02 5.58202150000E-02 5.86987480000E-02 - 6.17245120000E-02 6.49047110000E-02 6.82468380000E-02 7.17586760000E-02 - 7.54482990000E-02 7.93240660000E-02 8.33946140000E-02 8.76688500000E-02 - 9.21559370000E-02 9.68652750000E-02 1.01806480000E-01 1.06989340000E-01 - 1.12423820000E-01 1.18119960000E-01 1.24087880000E-01 1.30337690000E-01 - 1.36879400000E-01 1.43722920000E-01 1.50877850000E-01 1.58353500000E-01 - 1.66158660000E-01 1.74301550000E-01 1.82789630000E-01 1.91629470000E-01 - 2.00826520000E-01 2.10384990000E-01 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-1.176885875369e-03 -9.345995433504e-04 -7.168264282004e-04 - -5.271199965324e-04 -3.678654629143e-04 -2.400637483440e-04 -1.431904156870e-04 - -7.514659451760e-05 -3.231205083492e-05 -9.702209527059e-06 -1.221918379786e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/Submit_Einstein_intel.sh-218-sample b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/Submit_Einstein_intel.sh-218-sample deleted file mode 100755 index d70a2892bc..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/Submit_Einstein_intel.sh-218-sample +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=8 -#PBS -l walltime=10:00:00 -#PBS -j oe -#PBS -V -cat $PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/INPUT deleted file mode 100644 index 2e3648488f..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/STRU deleted file mode 100644 index 65d151bdcf..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.40 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 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1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 - 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 - 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 - 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 - 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 - 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 - 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 - 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 - 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 - 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 - 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 - 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 - 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 - 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 - 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 - 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 - 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 - 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 - 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 - 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 - 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 - 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 - 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 - 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 - 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 - 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 - 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 - 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 - 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 - 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 - 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 - 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 - 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 - 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 - 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 - 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 - 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 - 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 - 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 - 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 -*P 1 2.00 Wavefunction - 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 - 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07 - 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07 - 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06 - 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06 - 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06 - 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06 - 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06 - 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06 - 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06 - 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06 - 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06 - 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06 - 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06 - 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05 - 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05 - 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05 - 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05 - 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05 - 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05 - 3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05 - 3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05 - 4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05 - 5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05 - 6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05 - 8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05 - 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9.00173688475E-27 1.84581078498E-27 3.63404947693E-28 - diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Si_50Ry_8.0au_dzp b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Si_50Ry_8.0au_dzp deleted file mode 100644 index 4fad13795c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Si_50Ry_8.0au_dzp +++ /dev/null @@ -1,1028 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 8 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 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-9.702209527059e-06 -1.221918379786e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Submit_Einstein_intel.sh-218-sample b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Submit_Einstein_intel.sh-218-sample deleted file mode 100755 index d70a2892bc..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/Submit_Einstein_intel.sh-218-sample +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=8 -#PBS -l walltime=10:00:00 -#PBS -j oe -#PBS -V -cat $PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/INPUT deleted file mode 100644 index 2e3648488f..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/STRU deleted file mode 100644 index d0cb899d86..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.01 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 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8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 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diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Si_50Ry_8.0au_dzp b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Si_50Ry_8.0au_dzp deleted file mode 100644 index 4fad13795c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Si_50Ry_8.0au_dzp +++ /dev/null @@ -1,1028 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 8 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 - 1.288481751463e-01 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-1.221918379786e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Submit_Einstein_intel.sh-218-sample b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Submit_Einstein_intel.sh-218-sample deleted file mode 100755 index d70a2892bc..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/Submit_Einstein_intel.sh-218-sample +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=8 -#PBS -l walltime=10:00:00 -#PBS -j oe -#PBS -V -cat $PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/bak-STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/bak-STRU deleted file mode 100644 index c54d4219cf..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/bak-STRU +++ /dev/null @@ -1,26 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.5 0.5 0.0 -0.5 0.0 0.5 -0.0 0.5 0.5 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.01 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 - -0.962986239489 0.998114790848 0.998114790848 1 1 1 -0.297013760511 0.251885209152 0.251885209152 1 1 1 - diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT deleted file mode 100644 index 2e3648488f..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/STRU deleted file mode 100644 index 43b2b7192c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.51 0.5 0.0 -0.5 0.0 0.5 -0.0 0.5 0.5 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 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2.58657477607E-01 2.65250274289E-01 2.72013397438E-01 - 2.78951422328E-01 2.86069055597E-01 2.93371139252E-01 3.00862666347E-01 - 3.08548765936E-01 3.16434775277E-01 3.24526090642E-01 3.32828356385E-01 - 3.41347381053E-01 3.50089128521E-01 3.59059768769E-01 3.68265637253E-01 - 3.77713314060E-01 3.87409551311E-01 3.97361290071E-01 4.07575796334E-01 - 4.18060434764E-01 4.28822922335E-01 4.39871189519E-01 4.51213390406E-01 - 4.62858000834E-01 4.74813764659E-01 4.87089668155E-01 4.99695091363E-01 - 5.12639628296E-01 5.25933262823E-01 5.39586302672E-01 5.53609399804E-01 - 5.68013537551E-01 5.82810102875E-01 5.98010894767E-01 6.13628010107E-01 - 6.29674078921E-01 6.46162080475E-01 6.63105419297E-01 6.80517935326E-01 - 6.98414023571E-01 7.16808365698E-01 7.35716295867E-01 7.55153514338E-01 - 7.75136199529E-01 7.95681049339E-01 8.16805222984E-01 8.38526384581E-01 - 8.60862645067E-01 8.83832545413E-01 9.07455135237E-01 9.31749775238E-01 - 9.56736315641E-01 9.82434881745E-01 1.00886586083E+00 1.03604994313E+00 - 1.06400793560E+00 1.09276068243E+00 1.12232905792E+00 1.15273367149E+00 - 1.18399485913E+00 1.21613254242E+00 1.24916582175E+00 1.28311297284E+00 - 1.31799105927E+00 1.35381566890E+00 1.39060060601E+00 1.42835735455E+00 - 1.46709485250E+00 1.50681876944E+00 1.54753113374E+00 1.58922956197E+00 - 1.63190664683E+00 1.67554912182E+00 1.72013702621E+00 1.76564272181E+00 - 1.81202986062E+00 1.85925230289E+00 1.90725273817E+00 1.95596150586E+00 - 2.00529507253E+00 2.05515448975E+00 2.10542389119E+00 2.15596877433E+00 - 2.20663399989E+00 2.25724254477E+00 2.30759374727E+00 2.35746064495E+00 - 2.40658953756E+00 2.45469776150E+00 2.50147308960E+00 2.54657172084E+00 - 2.58961863654E+00 2.63020719501E+00 2.66789960959E+00 2.70222797865E+00 - 2.73269681683E+00 2.75878585917E+00 2.77995429329E+00 2.79564665039E+00 - 2.80529928005E+00 2.80834892053E+00 2.80424292775E+00 2.79245027025E+00 - 2.77247498567E+00 2.74387020380E+00 2.70625408743E+00 2.65932594670E+00 - 2.60288313012E+00 2.53683785201E+00 2.46123288917E+00 2.37625618270E+00 - 2.28225267083E+00 2.17973326541E+00 2.06937918338E+00 1.95204168159E+00 - 1.82873597414E+00 1.70062889093E+00 1.56901986123E+00 1.43531555864E+00 - 1.30099842766E+00 1.16758992283E+00 1.03660963539E+00 9.09532269730E-01 - 7.87743827421E-01 6.72499754486E-01 5.64886853880E-01 4.65791272651E-01 - 3.75874375649E-01 2.95558054602E-01 2.25020220603E-01 1.64200872170E-01 - 1.12818183205E-01 7.03935438731E-02 3.62838054778E-02 9.71859914461E-03 - -1.01596826759E-02 -2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02 - -4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02 - -3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02 - -1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03 - -5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03 - -1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04 - -2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05 - -2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06 - -1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07 - -6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09 - -9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11 - -5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14 - -8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 359 - 8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05 - 1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05 - 1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05 - 1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05 - 1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05 - 2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05 - 2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 - 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 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a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/Si_50Ry_8.0au_dzp +++ /dev/null @@ -1,1028 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 8 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 - 1.288481751463e-01 1.301175359778e-01 1.314849184530e-01 1.329495133307e-01 - 1.345104531994e-01 1.361668128665e-01 1.379176097784e-01 1.397618044715e-01 - 1.416983010537e-01 1.437259477188e-01 1.458435372923e-01 1.480498078117e-01 - 1.503434431400e-01 1.527230736133e-01 1.551872767246e-01 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b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/Submit_Einstein_intel.sh-218-sample deleted file mode 100755 index d70a2892bc..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/Submit_Einstein_intel.sh-218-sample +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=8 -#PBS -l walltime=10:00:00 -#PBS -j oe -#PBS -V -cat $PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/FitRun.sh b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/FitRun.sh deleted file mode 100755 index 7fd003fff7..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/FitRun.sh +++ /dev/null @@ -1,62 +0,0 @@ -#!/bin/bash - -stru_start=10.00 -max=40 -delta=0.01 -count=1 -#element="Si" - -while [ $count -le $max ] -do - -latA=`echo " $stru_start + $count*$delta" |bc` -stru=`echo " ($stru_start + $count*$delta)* 1.88972687777" |bc` -echo " stru_num=stru-$latA" -#relax_nmax=1 - -file="out_data_$latA" -test -d $file || mkdir $file - -#mkdir $dis -cd $file -cat > STRU << EOF -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -$latA - -LATTICE_VECTORS -0.5 0.5 0.0 -0.5 0.0 0.5 -0.0 0.5 0.5 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 - -EOF -cp ../INPUT ./ -cp ../KPT ./ -cp ../Si.pz-vbc.UPF ./ -cp ../Si_50Ry_8.0au_dzp ./ -cp ../Submit_Einstein_intel.sh ./ -#../RunTest 12 -#cp ../node_openmpi . -#mpiexec -np 8 -machinefile node_openmpi ../../../bin/MESIA-ALPHA.fp_mpi.x -#../../../bin/MESIA-ALPHA.fp_mpi.x -#mpiexec -n 6 -machinefile ../../../bin/MESIA-ALPHA.fp_mpi.x > Log.txt -#/home/liuxiaohui/svn_test/bin/MESIA-ALPHA.fp_mpi.x > Log.txt $ -qsub Submit_Einstein_intel.sh -cd ../ - -let count++ -done diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/INPUT deleted file mode 100644 index ccb548ca5d..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix fit - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation scf - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -#ks_solver hpseps -gamma_only 0 - -#relax_nmax 2 -#force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -#cal_stress 1 -#cell_factor 10 -#stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/STRU deleted file mode 100644 index 615d9cf6c4..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -5.11 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 - 2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03 - 3.21780017097E-03 3.29925917012E-03 3.38278031365E-03 3.46841580500E-03 - 3.55621916913E-03 3.64624528601E-03 3.73855042489E-03 3.83319227948E-03 - 3.93023000403E-03 4.02972425027E-03 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6.14791411732E-02 6.30354930418E-02 - 6.46312441454E-02 6.62673918806E-02 6.79449588929E-02 6.96649937163E-02 - 7.14285714286E-02 7.32367943232E-02 7.50907925983E-02 7.69917250632E-02 - 7.89407798625E-02 8.09391752191E-02 8.29881601949E-02 8.50890154723E-02 - 8.72430541543E-02 8.94516225851E-02 9.17161011920E-02 9.40379053477E-02 - 9.64184862554E-02 9.88593318558E-02 1.01361967757E-01 1.03927958187E-01 - 1.06558906974E-01 1.09256458547E-01 1.12022298964E-01 1.14858156963E-01 - 1.17765805050E-01 1.20747060599E-01 1.23803786991E-01 1.26937894780E-01 - 1.30151342885E-01 1.33446139817E-01 1.36824344930E-01 1.40288069712E-01 - 1.43839479105E-01 1.47480792855E-01 1.51214286901E-01 1.55042294799E-01 - 1.58967209178E-01 1.62991483238E-01 1.67117632280E-01 1.71348235283E-01 - 1.75685936511E-01 1.80133447168E-01 1.84693547094E-01 1.89369086499E-01 - 1.94162987747E-01 1.99078247183E-01 2.04117937005E-01 2.09285207181E-01 - 2.14583287425E-01 2.20015489208E-01 2.25585207835E-01 2.31295924560E-01 - 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1.03293430134E-04 1.05908315767E-04 - 1.08589397545E-04 1.11338351232E-04 1.14156895012E-04 1.17046790568E-04 - 1.20009844178E-04 1.23047907848E-04 1.26162880465E-04 1.29356708990E-04 - 1.32631389668E-04 1.35988969283E-04 1.39431546431E-04 1.42961272833E-04 - 1.46580354686E-04 1.50291054031E-04 1.54095690177E-04 1.57996641147E-04 - 1.61996345160E-04 1.66097302162E-04 1.70302075385E-04 1.74613292949E-04 - 1.79033649505E-04 1.83565907920E-04 1.88212901003E-04 1.92977533276E-04 - 1.97862782790E-04 2.02871702984E-04 2.08007424596E-04 2.13273157619E-04 - 2.18672193309E-04 2.24207906238E-04 2.29883756407E-04 2.35703291407E-04 - 2.41670148637E-04 2.47788057577E-04 2.54060842119E-04 2.60492422958E-04 - 2.67086820040E-04 2.73848155080E-04 2.80780654131E-04 2.87888650232E-04 - 2.95176586110E-04 3.02649016963E-04 3.10310613304E-04 3.18166163880E-04 - 3.26220578666E-04 3.34478891932E-04 3.42946265394E-04 3.51627991436E-04 - 3.60529496419E-04 3.69656344073E-04 3.79014238976E-04 3.88609030116E-04 - 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-8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 - 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 - 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 - 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 - 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 - 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 - 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 - 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 - 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 - 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 - 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 - 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 - 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 - 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 - 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 - 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 - 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 - 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 - 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 - 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 - 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 - 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 - 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 - 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 - 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 - 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 - 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 - 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 - 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 - 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 - 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 - 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 - 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 - 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 - 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 - 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 - 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 - 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 - 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 - 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 -*P 1 2.00 Wavefunction - 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 - 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07 - 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07 - 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06 - 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06 - 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06 - 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06 - 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06 - 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06 - 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06 - 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06 - 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06 - 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06 - 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06 - 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05 - 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05 - 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05 - 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05 - 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05 - 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05 - 3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05 - 3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05 - 4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05 - 5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05 - 6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05 - 8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05 - 1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04 - 1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04 - 1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04 - 1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04 - 2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04 - 2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04 - 3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04 - 4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04 - 5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04 - 6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04 - 7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04 - 9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 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-5.271199965324e-04 -3.678654629143e-04 -2.400637483440e-04 -1.431904156870e-04 - -7.514659451760e-05 -3.231205083492e-05 -9.702209527059e-06 -1.221918379786e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/INPUT deleted file mode 100644 index 5501bfa7ea..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -#ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/STRU deleted file mode 100644 index 8ab016e554..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 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8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 - 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 - 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 - 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 - 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 - 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 - 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 - 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 - 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 - 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 - 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 - 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 - 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 - 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 - 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 - 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 - 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 - 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 - 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 - 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 - 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 - 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 - 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 - 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 - 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 - 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 - 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 - 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 - 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 - 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 - 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 - 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 - 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 - 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 - 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 - 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 - 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 - 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 - 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 - 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 -*P 1 2.00 Wavefunction - 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 - 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07 - 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07 - 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06 - 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06 - 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06 - 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06 - 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06 - 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06 - 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06 - 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06 - 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06 - 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06 - 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06 - 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05 - 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05 - 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05 - 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05 - 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05 - 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05 - 3.04905670000E-05 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Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 - 1.288481751463e-01 1.301175359778e-01 1.314849184530e-01 1.329495133307e-01 - 1.345104531994e-01 1.361668128665e-01 1.379176097784e-01 1.397618044715e-01 - 1.416983010537e-01 1.437259477188e-01 1.458435372923e-01 1.480498078117e-01 - 1.503434431400e-01 1.527230736133e-01 1.551872767246e-01 1.577345778422e-01 - 1.603634509656e-01 1.630723195175e-01 1.658595571736e-01 1.687234887307e-01 - 1.716623910134e-01 1.746744938199e-01 1.777579809066e-01 1.809109910144e-01 - 1.841316189331e-01 1.874179166083e-01 1.907678942881e-01 1.941795217110e-01 - 1.976507293352e-01 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-4.455898621911e-03 -4.284998138850e-03 -4.094326782099e-03 -3.884071593855e-03 - -3.654922841763e-03 -3.408165860700e-03 -3.145755617113e-03 -2.870363484867e-03 - -2.585385856241e-03 -2.294905484620e-03 -2.003598971342e-03 -1.716587535005e-03 - -1.439232942507e-03 -1.176885875369e-03 -9.345995433504e-04 -7.168264282004e-04 - -5.271199965324e-04 -3.678654629143e-04 -2.400637483440e-04 -1.431904156870e-04 - -7.514659451760e-05 -3.231205083492e-05 -9.702209527059e-06 -1.221918379786e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT deleted file mode 100644 index 3ec66fffa0..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -#ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - -mixing_type broyden - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/STRU deleted file mode 100644 index 472fe6ec36..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.00 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 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2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 - 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 - 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 - 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 - 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 - 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 - 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 - 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 - 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 - 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 - 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 - 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 - 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 - 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 - 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 - 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 - 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 - 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 - 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 - 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 - 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 - 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 - 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 - 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 - 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 - 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 - 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 - 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 - 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 - 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 - 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 - 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 - 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 - 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 - 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 - 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 - 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 - 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 - 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 - 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 - 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 - 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 - 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 - 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 - 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 -*P 1 2.00 Wavefunction - 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 - 6.82090210000E-07 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b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/Si_50Ry_8.0au_dzp deleted file mode 100644 index 4fad13795c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/Si_50Ry_8.0au_dzp +++ /dev/null @@ -1,1028 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 8 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 - 1.288481751463e-01 1.301175359778e-01 1.314849184530e-01 1.329495133307e-01 - 1.345104531994e-01 1.361668128665e-01 1.379176097784e-01 1.397618044715e-01 - 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a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/INPUT deleted file mode 100644 index 5501bfa7ea..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -#ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/STRU deleted file mode 100644 index 65d151bdcf..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.40 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 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3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 - 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 - 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 - 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 - 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 - 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 - 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 - 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 - 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 - 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 - 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 - 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 - 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 - 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 - 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 - 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 - 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 - 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 - 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 - 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 - 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 - 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 - 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 - 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 - 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 - 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 - 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 - 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 - 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 - 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 - 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 - 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 - 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 - 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 - 2.28831980000E-01 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-2.294905484620e-03 -2.003598971342e-03 -1.716587535005e-03 - -1.439232942507e-03 -1.176885875369e-03 -9.345995433504e-04 -7.168264282004e-04 - -5.271199965324e-04 -3.678654629143e-04 -2.400637483440e-04 -1.431904156870e-04 - -7.514659451760e-05 -3.231205083492e-05 -9.702209527059e-06 -1.221918379786e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/INPUT deleted file mode 100644 index 5501bfa7ea..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -#ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/STRU deleted file mode 100644 index d0cb899d86..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.01 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 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2.80424292775E+00 2.79245027025E+00 - 2.77247498567E+00 2.74387020380E+00 2.70625408743E+00 2.65932594670E+00 - 2.60288313012E+00 2.53683785201E+00 2.46123288917E+00 2.37625618270E+00 - 2.28225267083E+00 2.17973326541E+00 2.06937918338E+00 1.95204168159E+00 - 1.82873597414E+00 1.70062889093E+00 1.56901986123E+00 1.43531555864E+00 - 1.30099842766E+00 1.16758992283E+00 1.03660963539E+00 9.09532269730E-01 - 7.87743827421E-01 6.72499754486E-01 5.64886853880E-01 4.65791272651E-01 - 3.75874375649E-01 2.95558054602E-01 2.25020220603E-01 1.64200872170E-01 - 1.12818183205E-01 7.03935438731E-02 3.62838054778E-02 9.71859914461E-03 - -1.01596826759E-02 -2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02 - -4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02 - -3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02 - -1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03 - -5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03 - -1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04 - -2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05 - -2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06 - -1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07 - -6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09 - -9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11 - -5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14 - -8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 359 - 8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05 - 1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05 - 1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05 - 1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05 - 1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05 - 2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05 - 2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 - 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 - 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 - 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 - 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 - 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 - 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 - 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 - 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 - 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 - 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 - 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 - 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 - 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 - 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 - 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 - 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 - 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 - 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 - 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 - 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 - 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 - 3.35317250000E-03 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b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/Si_50Ry_8.0au_dzp deleted file mode 100644 index 4fad13795c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/Si_50Ry_8.0au_dzp +++ /dev/null @@ -1,1028 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 8 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 1.214753478013e-01 1.215269090998e-01 1.216815626333e-01 1.219392173280e-01 - 1.222997214363e-01 1.227628626005e-01 1.233283679416e-01 1.239959041738e-01 - 1.247650777452e-01 1.256354350045e-01 1.266064623938e-01 1.276775866689e-01 - 1.288481751463e-01 1.301175359778e-01 1.314849184530e-01 1.329495133307e-01 - 1.345104531994e-01 1.361668128665e-01 1.379176097784e-01 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a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/INPUT deleted file mode 100644 index 5501bfa7ea..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test - -nbands 8 -pseudo_type upf - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -#ks_solver hpseps -gamma_only 0 - -relax_nmax 50 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -#cell_factor 10 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/KPT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/STRU b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/STRU deleted file mode 100644 index 43b2b7192c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si.pz-vbc.UPF - -NUMERICAL_ORBITAL -Si_50Ry_8.0au_dzp - -LATTICE_CONSTANT -10.21 // add lattice constant - -LATTICE_VECTORS -0.51 0.5 0.0 -0.5 0.0 0.5 -0.0 0.5 0.5 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Si // Element type -0.0 // magnetism -2 // number of atoms -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/Si.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/Si.pz-vbc.UPF deleted file mode 100644 index 1811474d33..0000000000 --- a/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/Si.pz-vbc.UPF +++ /dev/null @@ -1,895 +0,0 @@ - -Generated using unknown code -Author: Von Barth-Car (<1984) -Info: automatically converted from PWSCF format - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Si Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 4.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 431 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 2.00 - - - - - - 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03 - 1.44585081756E-03 1.48245270526E-03 1.51998117417E-03 1.55845968079E-03 - 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03 - 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03 - 1.95169446052E-03 2.00110184102E-03 2.05175997530E-03 2.10370052636E-03 - 2.15695595874E-03 2.21155955880E-03 2.26754545558E-03 2.32494864208E-03 - 2.38380499717E-03 2.44415130798E-03 2.50602529292E-03 2.56946562524E-03 - 2.63451195723E-03 2.70120494495E-03 2.76958627369E-03 2.83969868402E-03 - 2.91158599845E-03 2.98529314892E-03 3.06086620479E-03 3.13835240167E-03 - 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3.75874375649E-01 2.95558054602E-01 2.25020220603E-01 1.64200872170E-01 - 1.12818183205E-01 7.03935438731E-02 3.62838054778E-02 9.71859914461E-03 - -1.01596826759E-02 -2.42557170029E-02 -3.34831942880E-02 -3.87308570216E-02 - -4.08341291734E-02 -4.05532867703E-02 -3.85585430862E-02 -3.54218643504E-02 - -3.16149074379E-02 -2.75121109389E-02 -2.33977895055E-02 -1.94760182707E-02 - -1.58821358571E-02 -1.26948553533E-02 -9.94815030067E-03 -7.64231235677E-03 - -5.75377919295E-03 -4.24351808043E-03 -3.06389201853E-03 -2.16404384715E-03 - -1.49390358554E-03 -1.00696876226E-03 -6.62031682503E-04 -4.24040096065E-04 - -2.64279420765E-04 -1.60059022273E-04 -9.40719583813E-05 -5.35769172654E-05 - -2.95242244152E-05 -1.57173394552E-05 -8.06985015261E-06 -3.98925550779E-06 - -1.89530073037E-06 -8.63789139864E-07 -3.76899081841E-07 -1.57120455383E-07 - -6.24436882749E-08 -2.36049321747E-08 -8.46710422579E-09 -2.87468900803E-09 - -9.21339397026E-10 -2.77977947487E-10 -7.87206800148E-11 -2.08600165176E-11 - -5.15559237906E-12 -1.18438348222E-12 -2.52004313516E-13 -4.94658567294E-14 - -8.92182395518E-15 -1.46911323107E-15 -2.24067217669E-16 -3.42384076646E-17 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 359 - 8.85855592715E-06 9.31274280176E-06 9.79021610007E-06 1.02921699527E-05 - 1.08198594009E-05 1.13746040450E-05 1.19577907406E-05 1.25708778813E-05 - 1.32153984123E-05 1.38929641127E-05 1.46052690854E-05 1.53540945150E-05 - 1.61413134262E-05 1.69688913180E-05 1.78389015496E-05 1.87535172499E-05 - 1.97150273380E-05 2.07258317635E-05 2.17884637137E-05 2.29055753356E-05 - 2.40799615291E-05 2.53145599458E-05 2.66124573325E-05 2.79768974611E-05 - 2.94112938169E-05 3.09192327695E-05 3.25044830880E-05 3.41710086290E-05 - 3.59229794378E-05 3.77647717455E-05 3.97009949328E-05 4.17364883534E-05 - 4.38763403654E-05 4.61259026040E-05 4.84908010798E-05 5.09769456920E-05 - 5.35905556020E-05 5.63381655728E-05 5.92266434104E-05 6.22632121636E-05 - 6.54554643921E-05 6.88113811917E-05 7.23393528052E-05 7.60482024045E-05 - 7.99472019407E-05 8.40460975093E-05 8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05 - -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06 - -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07 - -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09 - -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11 - -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13 - -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 1.52388501179E+00 - 2 2 3.68330413052E+00 - - - - - -*S 0 2.00 Wavefunction - 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 - 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 - 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 - 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 - 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 - 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 - 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 - 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 - 4.09996100000E-04 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-ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/Al.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/Al.pz-vbc.UPF deleted file mode 100755 index f242f5ce4c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/Al.pz-vbc.UPF +++ /dev/null @@ -1,397 +0,0 @@ - -Generated using ld1 code -Author: P. Giannozzi Generation date: 1988 -Info: Al LDA 3s2 3p1 VonBarth-Car (3s1 3p1 3d0 for l=2 local part) - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 1.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Al Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 3.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 171 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 1.00 - - - - - - 1.40889529913E-03 1.49976123912E-03 1.59648752875E-03 1.69945212808E-03 - 1.80905737354E-03 1.92573155000E-03 2.04993056434E-03 2.18213972690E-03 - 2.32287564787E-03 2.47268825591E-03 2.63216294705E-03 2.80192287210E-03 - 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1.38711836220E+00 1.42138218110E+00 1.43554709252E+00 1.42489587098E+00 - 1.38555451622E+00 1.31532381750E+00 1.21452259634E+00 1.08661768401E+00 - 9.38372633962E-01 7.79294942170E-01 6.20335529202E-01 4.72066846285E-01 - 3.42828213745E-01 2.37426906387E-01 1.56816505163E-01 9.87837511829E-02 - 5.92622822097E-02 3.36940950476E-02 1.79780497167E-02 8.86657159912E-03 - 3.96342246423E-03 1.56992429567E-03 5.37819636380E-04 1.55355487317E-04 - 3.68509378914E-05 6.97973177028E-06 1.02425413603E-06 1.12681145778E-07 - 8.96093301705E-09 4.94630342688E-10 1.81076179377E-11 4.17650721101E-13 - 5.72021812140E-15 4.99973173973E-17 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 143 - 3.08866476547E-06 3.49991486428E-06 3.96592192040E-06 4.49397679029E-06 - 5.09234100605E-06 5.77037590058E-06 6.53868932478E-06 7.40930178249E-06 - 8.39583361589E-06 9.51371929709E-06 1.07804479572E-05 1.22158365916E-05 - 1.38423421868E-05 1.56854108388E-05 1.77738755859E-05 2.01404100611E-05 - 2.28220359300E-05 2.58607052521E-05 2.93039548566E-05 3.32056500120E-05 - 3.76268260054E-05 4.26366448906E-05 4.83134759966E-05 5.47461183846E-05 - 6.20351939981E-05 7.02947181015E-05 7.96538804923E-05 9.02590670734E-05 - 1.02276146504E-04 1.15893063876E-04 1.31322760171E-04 1.48806539032E-04 - 1.68617788714E-04 1.91066269775E-04 2.16502973969E-04 2.45325533472E-04 - 2.77984505266E-04 3.14990335699E-04 3.56921347897E-04 4.04432709148E-04 - 4.58266689836E-04 5.19264139347E-04 5.88377611802E-04 6.66686119979E-04 - 7.55411896137E-04 8.55939322567E-04 9.69836333263E-04 1.09887863856E-03 - 1.24507723050E-03 1.41070915394E-03 1.59835264633E-03 1.81092656772E-03 - 2.05173498719E-03 2.32451754853E-03 2.63350629275E-03 2.98348956225E-03 - 3.37988402348E-03 3.82881566220E-03 4.33721097344E-03 4.91289923416E-03 - 5.56472713972E-03 6.30268694773E-03 7.13806021803E-03 8.08357780342E-03 - 9.15359750428E-03 1.03643010384E-02 1.17339147012E-02 1.32829438689E-02 - 1.50344441515E-02 1.70143007686E-02 1.92515446206E-02 2.17786815715E-02 - 2.46320459746E-02 2.78521710565E-02 3.14841673593E-02 3.55781014351E-02 - 4.01893625587E-02 4.53789961118E-02 5.12139792611E-02 5.77674005306E-02 - 6.51185069706E-02 7.33525396219E-02 8.25603041687E-02 9.28373649420E-02 - 1.04282737338E-01 1.16996934457E-01 1.31079243130E-01 1.46623886441E-01 - 1.63715047117E-01 1.82420377714E-01 2.02782808109E-01 2.24810548755E-01 - 2.48465199847E-01 2.73648084104E-01 3.00185326738E-01 3.27812399982E-01 - 3.56159460641E-01 3.84739417209E-01 4.12940810419E-01 4.40028097861E-01 - 4.65151376115E-01 4.87366679709E-01 5.05666166127E-01 5.19015392933E-01 - 5.26393926962E-01 5.26835804051E-01 5.19471260910E-01 5.03579745265E-01 - 4.78672444752E-01 4.44625143102E-01 4.01867246381E-01 3.51597300323E-01 - 2.95945084427E-01 2.37962728996E-01 1.81340488322E-01 1.29829589737E-01 - 8.64986417912E-02 5.30776474613E-02 2.96619360508E-02 1.49119865618E-02 - 6.65329055171E-03 2.59514125071E-03 8.70119407684E-04 2.46052084818E-04 - 5.74321974426E-05 1.07984938362E-05 1.59083078073E-06 1.77949059827E-07 - 1.45850750647E-08 8.41254165787E-10 3.26196876707E-11 8.07294744520E-13 - 1.19996822079E-14 1.13843352523E-16 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 2.74281031275E+00 - 2 2 6.93544664074E+00 - - - - - -3S 0 2.00 Wavefunction - 1.07956380000E-04 1.14919060000E-04 1.22330810000E-04 1.30220610000E-04 - 1.38619290000E-04 1.47559660000E-04 1.57076680000E-04 1.67207550000E-04 - 1.77991860000E-04 1.89471770000E-04 2.01692160000E-04 2.14700800000E-04 - 2.28548560000E-04 2.43289570000E-04 2.58981480000E-04 2.75685650000E-04 - 2.93467420000E-04 3.12396340000E-04 3.32546460000E-04 3.53996620000E-04 - 3.76830770000E-04 4.01138280000E-04 4.27014320000E-04 4.54560210000E-04 - 4.83883870000E-04 5.15100200000E-04 5.48331550000E-04 5.83708260000E-04 - 6.21369120000E-04 6.61461970000E-04 7.04144300000E-04 7.49583880000E-04 - 7.97959460000E-04 8.49461500000E-04 9.04292990000E-04 9.62670280000E-04 - 1.02482400000E-03 1.09100010000E-03 1.16146080000E-03 1.23648590000E-03 - 1.31637390000E-03 1.40144340000E-03 1.49203460000E-03 1.58851090000E-03 - 1.69126070000E-03 1.80069900000E-03 1.91727000000E-03 2.04144910000E-03 - 2.17374560000E-03 2.31470540000E-03 2.46491410000E-03 2.62500090000E-03 - 2.79564220000E-03 2.97756610000E-03 3.17155740000E-03 3.37846360000E-03 - 3.59920080000E-03 3.83476170000E-03 4.08622360000E-03 4.35475840000E-03 - 4.64164400000E-03 4.94827720000E-03 5.27618900000E-03 5.62706270000E-03 - 6.00275440000E-03 6.40531800000E-03 6.83703360000E-03 7.30044250000E-03 - 7.79838720000E-03 8.33405950000E-03 8.91105870000E-03 9.53345900000E-03 - 1.02058920000E-02 1.09336450000E-02 1.17227770000E-02 1.25802610000E-02 - 1.35141560000E-02 1.45338060000E-02 1.56500920000E-02 1.68757260000E-02 - 1.82256140000E-02 1.97172850000E-02 2.13714210000E-02 2.32124830000E-02 - 2.52694790000E-02 2.75768800000E-02 3.01757200000E-02 3.31149100000E-02 - 3.64527990000E-02 4.02590070000E-02 4.46165630000E-02 4.96243440000E-02 - 5.53998030000E-02 6.20819160000E-02 6.98342050000E-02 7.88475720000E-02 - 8.93425280000E-02 1.01570160000E-01 1.15810870000E-01 1.32369700000E-01 - 1.51566420000E-01 1.73718770000E-01 1.99116700000E-01 2.27986410000E-01 - 2.60443940000E-01 2.96440370000E-01 3.35704150000E-01 3.77689670000E-01 - 4.21544870000E-01 4.66111850000E-01 5.09971510000E-01 5.51535380000E-01 - 5.89175470000E-01 6.21370260000E-01 6.46837390000E-01 6.64626120000E-01 - 6.74155240000E-01 6.75200750000E-01 6.67852450000E-01 6.52462930000E-01 - 6.29605650000E-01 6.00045250000E-01 5.64713430000E-01 5.24680510000E-01 - 4.81117630000E-01 4.35249910000E-01 3.88305210000E-01 3.41463500000E-01 - 2.95810490000E-01 2.52298260000E-01 2.11714500000E-01 1.74661680000E-01 - 1.41547100000E-01 1.12583950000E-01 8.78031150000E-02 6.70743360000E-02 - 5.01348380000E-02 3.66227820000E-02 2.61126100000E-02 1.81493530000E-02 - 1.22792900000E-02 8.07493170000E-03 5.15312670000E-03 3.18595730000E-03 - 1.90489680000E-03 1.09936200000E-03 6.11179200000E-04 3.26599510000E-04 - 1.67369340000E-04 8.20485660000E-05 3.83743710000E-05 1.70739490000E-05 - 7.20382900000E-06 2.87115540000E-06 1.07789350000E-06 3.79763370000E-07 - 1.25034800000E-07 3.82957100000E-08 1.08575410000E-08 2.83436650000E-09 - 6.77416500000E-10 1.47785090000E-10 3.19043390000E-11 6.22689270000E-12 - 1.09161570000E-12 1.70701370000E-13 2.36358520000E-14 2.87517460000E-15 - 3.04710810000E-16 2.78856130000E-17 2.18288160000E-18 -3P 1 1.00 Wavefunction - 3.21199750000E-07 3.63967070000E-07 4.12428800000E-07 4.67343160000E-07 - 5.29569320000E-07 6.00080830000E-07 6.79980880000E-07 7.70519580000E-07 - 8.73113430000E-07 9.89367610000E-07 1.12110100000E-06 1.27037460000E-06 - 1.43952400000E-06 1.63119570000E-06 1.84838850000E-06 2.09450070000E-06 - 2.37338290000E-06 2.68939860000E-06 3.04749230000E-06 3.45326690000E-06 - 3.91307130000E-06 4.43410000000E-06 5.02450560000E-06 5.69352610000E-06 - 6.45163000000E-06 7.31067990000E-06 8.28411810000E-06 9.38717730000E-06 - 1.06371190000E-05 1.20535040000E-05 1.36584970000E-05 1.54772180000E-05 - 1.75381310000E-05 1.98734920000E-05 2.25198570000E-05 2.55186480000E-05 - 2.89168110000E-05 3.27675460000E-05 3.71311450000E-05 4.20759340000E-05 - 4.76793520000E-05 5.40291600000E-05 6.12248260000E-05 6.93790850000E-05 - 7.86197150000E-05 8.90915480000E-05 1.00958750000E-04 1.14407410000E-04 - 1.29648490000E-04 1.46921140000E-04 1.66496500000E-04 1.88681990000E-04 - 2.13826190000E-04 2.42324390000E-04 2.74624900000E-04 3.11236210000E-04 - 3.52735140000E-04 3.99776110000E-04 4.53101710000E-04 5.13554730000E-04 - 5.82091870000E-04 6.59799360000E-04 7.47910850000E-04 8.47827820000E-04 - 9.61142890000E-04 1.08966650000E-03 1.23545780000E-03 1.40085920000E-03 - 1.58853760000E-03 1.80153010000E-03 2.04329820000E-03 2.31778930000E-03 - 2.62950830000E-03 2.98360060000E-03 3.38594820000E-03 3.84328140000E-03 - 4.36330900000E-03 4.95487000000E-03 5.62811080000E-03 6.39469200000E-03 - 7.26803110000E-03 8.26358500000E-03 9.39918180000E-03 1.06954080000E-02 - 1.21760590000E-02 1.38686620000E-02 1.58050860000E-02 1.80222300000E-02 - 2.05628180000E-02 2.34762850000E-02 2.68197500000E-02 3.06590650000E-02 - 3.50698990000E-02 4.01387920000E-02 4.59640960000E-02 5.26566470000E-02 - 6.03399710000E-02 6.91497770000E-02 7.92323740000E-02 9.07416410000E-02 - 1.03834110000E-01 1.18661770000E-01 1.35362300000E-01 1.54046660000E-01 - 1.74784460000E-01 1.97587900000E-01 2.22395700000E-01 2.49059050000E-01 - 2.77331640000E-01 3.06865840000E-01 3.37216100000E-01 3.67849770000E-01 - 3.98164290000E-01 4.27508620000E-01 4.55207200000E-01 4.80584730000E-01 - 5.02991180000E-01 5.21826670000E-01 5.36565610000E-01 5.46778730000E-01 - 5.52151120000E-01 5.52494640000E-01 5.47753720000E-01 5.38004870000E-01 - 5.23450980000E-01 5.04411860000E-01 4.81312090000E-01 4.54667140000E-01 - 4.25067690000E-01 3.93162260000E-01 3.59638010000E-01 3.25199670000E-01 - 2.90547120000E-01 2.56352440000E-01 2.23237380000E-01 1.91752690000E-01 - 1.62360550000E-01 1.35421200000E-01 1.11185000000E-01 8.97902870000E-02 - 7.12672710000E-02 5.55476790000E-02 4.24792180000E-02 3.18436190000E-02 - 2.33766560000E-02 1.67884360000E-02 1.17823210000E-02 8.07114990000E-03 - 5.38984240000E-03 3.50396100000E-03 2.21430010000E-03 1.35795770000E-03 - 8.06615820000E-04 4.62950900000E-04 2.56491660000E-04 1.36891940000E-04 - 7.02072540000E-05 3.45103460000E-05 1.62132070000E-05 7.25854550000E-06 - 3.08683590000E-06 1.24276570000E-06 4.71960070000E-07 1.68421100000E-07 - 5.62670220000E-08 1.76079440000E-08 5.45708980000E-09 1.56576070000E-09 - 4.13837380000E-10 1.00221980000E-10 2.21139190000E-11 - - - - - 2.33092631347E-08 2.64129131746E-08 2.99298242480E-08 3.39150329472E-08 - 3.84308955639E-08 4.35480666156E-08 4.93466291736E-08 5.59173232544E-08 - 6.33629667796E-08 7.18000821021E-08 8.13607116784E-08 9.21944808929E-08 - 1.04470960785E-07 1.18382290541E-07 1.34146230506E-07 1.52009542165E-07 - 1.72251886149E-07 1.95190179356E-07 2.21183583326E-07 2.50639138995E-07 - 2.84018170565E-07 3.21843500606E-07 3.64707704627E-07 4.13282385270E-07 - 4.68328822822E-07 5.30709878121E-07 6.01403604063E-07 6.81518784682E-07 - 7.72312314880E-07 8.75209162471E-07 9.91824944985E-07 1.12399153059E-06 - 1.27378618565E-06 1.44356463565E-06 1.63599876749E-06 1.85411933739E-06 - 2.10136464391E-06 2.38163614847E-06 2.69936110180E-06 3.05956514602E-06 - 3.46795380981E-06 3.93100635694E-06 4.45608297451E-06 5.05154721627E-06 - 5.72690657032E-06 6.49297108113E-06 7.36204117500E-06 8.34811791124E-06 - 9.46714859800E-06 1.07373079990E-05 1.21793241253E-05 1.38168603434E-05 - 1.56769522604E-05 1.77905208697E-05 2.01929715187E-05 2.29249005715E-05 - 2.60329148764E-05 2.95706155297E-05 3.35997477780E-05 3.81915799054E-05 - 4.34285489906E-05 4.94062296915E-05 5.62357113670E-05 6.40464812718E-05 - 7.29899164284E-05 8.32435704435E-05 9.50164128706E-05 1.08555327890E-04 - 1.24153137549E-04 1.42158606200E-04 1.62989001844E-04 1.87145828249E-04 - 2.15234776931E-04 2.47991058512E-04 2.86311646397E-04 3.31296745576E-04 - 3.84303290214E-04 4.47013770408E-04 5.21526390394E-04 6.10472341829E-04 - 7.17170287425E-04 8.45829492595E-04 1.00181988963E-03 1.19203048634E-03 - 1.42534955063E-03 1.71330840674E-03 2.07094889850E-03 2.51799530279E-03 - 3.08044259397E-03 3.79271124665E-03 4.70057437793E-03 5.86512930153E-03 - 7.36817416075E-03 9.31945121168E-03 1.18663304971E-02 1.52066016939E-02 - 1.96050867191E-02 2.54146864640E-02 3.31020843100E-02 4.32775203676E-02 - 5.67262817427E-02 7.44370377602E-02 9.76178726991E-02 1.27685979747E-01 - 1.66211699223E-01 2.14794764158E-01 2.74854400033E-01 3.47329384036E-01 - 4.32312993392E-01 5.28687157180E-01 6.33856580123E-01 7.43696004073E-01 - 8.52790270731E-01 9.54965620199E-01 1.04401081314E+00 1.11441744148E+00 - 1.16197070240E+00 1.18409517912E+00 1.17995644378E+00 1.15038272963E+00 - 1.09767740834E+00 1.02535893132E+00 9.37836653819E-01 8.40028515291E-01 - 7.36949276257E-01 6.33316292819E-01 5.33223200206E-01 4.39916851860E-01 - 3.55690233070E-01 2.81885386686E-01 2.18985557257E-01 1.66768230289E-01 - 1.24488791977E-01 9.10668650892E-02 6.52537018367E-02 4.57670272219E-02 - 3.13879521589E-02 2.10213577323E-02 1.37258410270E-02 8.72109366818E-03 - 5.38058584160E-03 3.21595368621E-03 1.85759339146E-03 1.03431671885E-03 - 5.53725309380E-04 2.84268776940E-04 1.39570168176E-04 6.53567951881E-05 - 2.91064260888E-05 1.22912066239E-05 4.90607011756E-06 1.84463215446E-06 - 6.50732871379E-07 2.14340022877E-07 6.57902953584E-08 1.87396916774E-08 - 4.92908978162E-09 1.19096691416E-09 2.62868316997E-10 5.26864988428E-11 - 9.52855679132E-12 1.54446662878E-12 2.22746309710E-13 2.83656670028E-14 - 3.16597776713E-15 3.10039691965E-16 2.97798290864E-17 2.45160656968E-18 - 1.71261377085E-19 1.00444452751E-20 4.89025413539E-22 - diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/Al_pz-vbc_9.0au_50Ry_2s2d1p b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/Al_pz-vbc_9.0au_50Ry_2s2d1p deleted file mode 100644 index 3466aa4fd6..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/Al_pz-vbc_9.0au_50Ry_2s2d1p +++ /dev/null @@ -1,1153 +0,0 @@ ---------------------------------------------------------------------------- -Element Al -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 9 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - 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-nbands 10 -pseudo_type upf -gamma_only 0 - -calculation relax -symmetry 0 - -relax_nmax 200 -force_thr_ev 0.001 -out_level ie -relax_method cg -# out_chg 1 - -# lattice_change_ini 0.1 -stress_thr 0.000001 - -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -cal_stress 1 - -#Parameters (LCAO) -basis_type lcao -# chg_extrap second-order -# out_dm 0 - - -mixing_beta 0.4 - -# init_wfc random - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/KPT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/KPT deleted file mode 100644 index 190f797029..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/STRU b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/STRU deleted file mode 100644 index c220a8a87a..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/STRU +++ /dev/null @@ -1,20 +0,0 @@ -ATOMIC_SPECIES -Al 1.000 Al.pz-vbc.UPF - -NUMERICAL_ORBITAL -Al_pz-vbc_9.0au_50Ry_2s2d1p - -LATTICE_CONSTANT -4.5 // add lattice constant - -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. -Al // Element type -0 // magnetism -1 // number of atoms -0.0 0.0 0.0 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/intelmpi_job.pbs b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/intelmpi_job.pbs deleted file mode 100644 index 71c73af9d6..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/intelmpi_job.pbs +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#An example for Intel MPI job. -#DO NOT RUN THIS SCRIPT DIRECTLY, -#PLEASE RUN THIS SCRIPT WITH qsub: qsub mpich_job.pbs -# -#PBS -N job_name -#PBS -o job.log -#PBS -e job.err -#PBS -q batch -#PBS -l nodes=1:ppn=1 -module load intelmpi/2018.1.163 -cd $PBS_O_WORKDIR -echo Begin Time: `date` -echo Directory is $PWD -echo This job run on the nodes: -cat $PBS_NODEFILE -IB="-env I_MPI_FABRICS shm:dapl" #For Intel MPI on InfiniBand -#mpirun $IB ./yourprog -mpirun $IB /home/xhliu/code/stress-test/20180209/bin/ABACUS.mpi.1.0.0 -echo End Time: `date` diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Al.pz-vbc.UPF b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Al.pz-vbc.UPF deleted file mode 100755 index f242f5ce4c..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Al.pz-vbc.UPF +++ /dev/null @@ -1,397 +0,0 @@ - -Generated using ld1 code -Author: P. Giannozzi Generation date: 1988 -Info: Al LDA 3s2 3p1 VonBarth-Car (3s1 3p1 3d0 for l=2 local part) - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 1.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Al Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 3.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 171 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 1.00 - - - - - - 1.40889529913E-03 1.49976123912E-03 1.59648752875E-03 1.69945212808E-03 - 1.80905737354E-03 1.92573155000E-03 2.04993056434E-03 2.18213972690E-03 - 2.32287564787E-03 2.47268825591E-03 2.63216294705E-03 2.80192287210E-03 - 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1.38711836220E+00 1.42138218110E+00 1.43554709252E+00 1.42489587098E+00 - 1.38555451622E+00 1.31532381750E+00 1.21452259634E+00 1.08661768401E+00 - 9.38372633962E-01 7.79294942170E-01 6.20335529202E-01 4.72066846285E-01 - 3.42828213745E-01 2.37426906387E-01 1.56816505163E-01 9.87837511829E-02 - 5.92622822097E-02 3.36940950476E-02 1.79780497167E-02 8.86657159912E-03 - 3.96342246423E-03 1.56992429567E-03 5.37819636380E-04 1.55355487317E-04 - 3.68509378914E-05 6.97973177028E-06 1.02425413603E-06 1.12681145778E-07 - 8.96093301705E-09 4.94630342688E-10 1.81076179377E-11 4.17650721101E-13 - 5.72021812140E-15 4.99973173973E-17 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 1 Beta L - 143 - 3.08866476547E-06 3.49991486428E-06 3.96592192040E-06 4.49397679029E-06 - 5.09234100605E-06 5.77037590058E-06 6.53868932478E-06 7.40930178249E-06 - 8.39583361589E-06 9.51371929709E-06 1.07804479572E-05 1.22158365916E-05 - 1.38423421868E-05 1.56854108388E-05 1.77738755859E-05 2.01404100611E-05 - 2.28220359300E-05 2.58607052521E-05 2.93039548566E-05 3.32056500120E-05 - 3.76268260054E-05 4.26366448906E-05 4.83134759966E-05 5.47461183846E-05 - 6.20351939981E-05 7.02947181015E-05 7.96538804923E-05 9.02590670734E-05 - 1.02276146504E-04 1.15893063876E-04 1.31322760171E-04 1.48806539032E-04 - 1.68617788714E-04 1.91066269775E-04 2.16502973969E-04 2.45325533472E-04 - 2.77984505266E-04 3.14990335699E-04 3.56921347897E-04 4.04432709148E-04 - 4.58266689836E-04 5.19264139347E-04 5.88377611802E-04 6.66686119979E-04 - 7.55411896137E-04 8.55939322567E-04 9.69836333263E-04 1.09887863856E-03 - 1.24507723050E-03 1.41070915394E-03 1.59835264633E-03 1.81092656772E-03 - 2.05173498719E-03 2.32451754853E-03 2.63350629275E-03 2.98348956225E-03 - 3.37988402348E-03 3.82881566220E-03 4.33721097344E-03 4.91289923416E-03 - 5.56472713972E-03 6.30268694773E-03 7.13806021803E-03 8.08357780342E-03 - 9.15359750428E-03 1.03643010384E-02 1.17339147012E-02 1.32829438689E-02 - 1.50344441515E-02 1.70143007686E-02 1.92515446206E-02 2.17786815715E-02 - 2.46320459746E-02 2.78521710565E-02 3.14841673593E-02 3.55781014351E-02 - 4.01893625587E-02 4.53789961118E-02 5.12139792611E-02 5.77674005306E-02 - 6.51185069706E-02 7.33525396219E-02 8.25603041687E-02 9.28373649420E-02 - 1.04282737338E-01 1.16996934457E-01 1.31079243130E-01 1.46623886441E-01 - 1.63715047117E-01 1.82420377714E-01 2.02782808109E-01 2.24810548755E-01 - 2.48465199847E-01 2.73648084104E-01 3.00185326738E-01 3.27812399982E-01 - 3.56159460641E-01 3.84739417209E-01 4.12940810419E-01 4.40028097861E-01 - 4.65151376115E-01 4.87366679709E-01 5.05666166127E-01 5.19015392933E-01 - 5.26393926962E-01 5.26835804051E-01 5.19471260910E-01 5.03579745265E-01 - 4.78672444752E-01 4.44625143102E-01 4.01867246381E-01 3.51597300323E-01 - 2.95945084427E-01 2.37962728996E-01 1.81340488322E-01 1.29829589737E-01 - 8.64986417912E-02 5.30776474613E-02 2.96619360508E-02 1.49119865618E-02 - 6.65329055171E-03 2.59514125071E-03 8.70119407684E-04 2.46052084818E-04 - 5.74321974426E-05 1.07984938362E-05 1.59083078073E-06 1.77949059827E-07 - 1.45850750647E-08 8.41254165787E-10 3.26196876707E-11 8.07294744520E-13 - 1.19996822079E-14 1.13843352523E-16 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 2.74281031275E+00 - 2 2 6.93544664074E+00 - - - - - -3S 0 2.00 Wavefunction - 1.07956380000E-04 1.14919060000E-04 1.22330810000E-04 1.30220610000E-04 - 1.38619290000E-04 1.47559660000E-04 1.57076680000E-04 1.67207550000E-04 - 1.77991860000E-04 1.89471770000E-04 2.01692160000E-04 2.14700800000E-04 - 2.28548560000E-04 2.43289570000E-04 2.58981480000E-04 2.75685650000E-04 - 2.93467420000E-04 3.12396340000E-04 3.32546460000E-04 3.53996620000E-04 - 3.76830770000E-04 4.01138280000E-04 4.27014320000E-04 4.54560210000E-04 - 4.83883870000E-04 5.15100200000E-04 5.48331550000E-04 5.83708260000E-04 - 6.21369120000E-04 6.61461970000E-04 7.04144300000E-04 7.49583880000E-04 - 7.97959460000E-04 8.49461500000E-04 9.04292990000E-04 9.62670280000E-04 - 1.02482400000E-03 1.09100010000E-03 1.16146080000E-03 1.23648590000E-03 - 1.31637390000E-03 1.40144340000E-03 1.49203460000E-03 1.58851090000E-03 - 1.69126070000E-03 1.80069900000E-03 1.91727000000E-03 2.04144910000E-03 - 2.17374560000E-03 2.31470540000E-03 2.46491410000E-03 2.62500090000E-03 - 2.79564220000E-03 2.97756610000E-03 3.17155740000E-03 3.37846360000E-03 - 3.59920080000E-03 3.83476170000E-03 4.08622360000E-03 4.35475840000E-03 - 4.64164400000E-03 4.94827720000E-03 5.27618900000E-03 5.62706270000E-03 - 6.00275440000E-03 6.40531800000E-03 6.83703360000E-03 7.30044250000E-03 - 7.79838720000E-03 8.33405950000E-03 8.91105870000E-03 9.53345900000E-03 - 1.02058920000E-02 1.09336450000E-02 1.17227770000E-02 1.25802610000E-02 - 1.35141560000E-02 1.45338060000E-02 1.56500920000E-02 1.68757260000E-02 - 1.82256140000E-02 1.97172850000E-02 2.13714210000E-02 2.32124830000E-02 - 2.52694790000E-02 2.75768800000E-02 3.01757200000E-02 3.31149100000E-02 - 3.64527990000E-02 4.02590070000E-02 4.46165630000E-02 4.96243440000E-02 - 5.53998030000E-02 6.20819160000E-02 6.98342050000E-02 7.88475720000E-02 - 8.93425280000E-02 1.01570160000E-01 1.15810870000E-01 1.32369700000E-01 - 1.51566420000E-01 1.73718770000E-01 1.99116700000E-01 2.27986410000E-01 - 2.60443940000E-01 2.96440370000E-01 3.35704150000E-01 3.77689670000E-01 - 4.21544870000E-01 4.66111850000E-01 5.09971510000E-01 5.51535380000E-01 - 5.89175470000E-01 6.21370260000E-01 6.46837390000E-01 6.64626120000E-01 - 6.74155240000E-01 6.75200750000E-01 6.67852450000E-01 6.52462930000E-01 - 6.29605650000E-01 6.00045250000E-01 5.64713430000E-01 5.24680510000E-01 - 4.81117630000E-01 4.35249910000E-01 3.88305210000E-01 3.41463500000E-01 - 2.95810490000E-01 2.52298260000E-01 2.11714500000E-01 1.74661680000E-01 - 1.41547100000E-01 1.12583950000E-01 8.78031150000E-02 6.70743360000E-02 - 5.01348380000E-02 3.66227820000E-02 2.61126100000E-02 1.81493530000E-02 - 1.22792900000E-02 8.07493170000E-03 5.15312670000E-03 3.18595730000E-03 - 1.90489680000E-03 1.09936200000E-03 6.11179200000E-04 3.26599510000E-04 - 1.67369340000E-04 8.20485660000E-05 3.83743710000E-05 1.70739490000E-05 - 7.20382900000E-06 2.87115540000E-06 1.07789350000E-06 3.79763370000E-07 - 1.25034800000E-07 3.82957100000E-08 1.08575410000E-08 2.83436650000E-09 - 6.77416500000E-10 1.47785090000E-10 3.19043390000E-11 6.22689270000E-12 - 1.09161570000E-12 1.70701370000E-13 2.36358520000E-14 2.87517460000E-15 - 3.04710810000E-16 2.78856130000E-17 2.18288160000E-18 -3P 1 1.00 Wavefunction - 3.21199750000E-07 3.63967070000E-07 4.12428800000E-07 4.67343160000E-07 - 5.29569320000E-07 6.00080830000E-07 6.79980880000E-07 7.70519580000E-07 - 8.73113430000E-07 9.89367610000E-07 1.12110100000E-06 1.27037460000E-06 - 1.43952400000E-06 1.63119570000E-06 1.84838850000E-06 2.09450070000E-06 - 2.37338290000E-06 2.68939860000E-06 3.04749230000E-06 3.45326690000E-06 - 3.91307130000E-06 4.43410000000E-06 5.02450560000E-06 5.69352610000E-06 - 6.45163000000E-06 7.31067990000E-06 8.28411810000E-06 9.38717730000E-06 - 1.06371190000E-05 1.20535040000E-05 1.36584970000E-05 1.54772180000E-05 - 1.75381310000E-05 1.98734920000E-05 2.25198570000E-05 2.55186480000E-05 - 2.89168110000E-05 3.27675460000E-05 3.71311450000E-05 4.20759340000E-05 - 4.76793520000E-05 5.40291600000E-05 6.12248260000E-05 6.93790850000E-05 - 7.86197150000E-05 8.90915480000E-05 1.00958750000E-04 1.14407410000E-04 - 1.29648490000E-04 1.46921140000E-04 1.66496500000E-04 1.88681990000E-04 - 2.13826190000E-04 2.42324390000E-04 2.74624900000E-04 3.11236210000E-04 - 3.52735140000E-04 3.99776110000E-04 4.53101710000E-04 5.13554730000E-04 - 5.82091870000E-04 6.59799360000E-04 7.47910850000E-04 8.47827820000E-04 - 9.61142890000E-04 1.08966650000E-03 1.23545780000E-03 1.40085920000E-03 - 1.58853760000E-03 1.80153010000E-03 2.04329820000E-03 2.31778930000E-03 - 2.62950830000E-03 2.98360060000E-03 3.38594820000E-03 3.84328140000E-03 - 4.36330900000E-03 4.95487000000E-03 5.62811080000E-03 6.39469200000E-03 - 7.26803110000E-03 8.26358500000E-03 9.39918180000E-03 1.06954080000E-02 - 1.21760590000E-02 1.38686620000E-02 1.58050860000E-02 1.80222300000E-02 - 2.05628180000E-02 2.34762850000E-02 2.68197500000E-02 3.06590650000E-02 - 3.50698990000E-02 4.01387920000E-02 4.59640960000E-02 5.26566470000E-02 - 6.03399710000E-02 6.91497770000E-02 7.92323740000E-02 9.07416410000E-02 - 1.03834110000E-01 1.18661770000E-01 1.35362300000E-01 1.54046660000E-01 - 1.74784460000E-01 1.97587900000E-01 2.22395700000E-01 2.49059050000E-01 - 2.77331640000E-01 3.06865840000E-01 3.37216100000E-01 3.67849770000E-01 - 3.98164290000E-01 4.27508620000E-01 4.55207200000E-01 4.80584730000E-01 - 5.02991180000E-01 5.21826670000E-01 5.36565610000E-01 5.46778730000E-01 - 5.52151120000E-01 5.52494640000E-01 5.47753720000E-01 5.38004870000E-01 - 5.23450980000E-01 5.04411860000E-01 4.81312090000E-01 4.54667140000E-01 - 4.25067690000E-01 3.93162260000E-01 3.59638010000E-01 3.25199670000E-01 - 2.90547120000E-01 2.56352440000E-01 2.23237380000E-01 1.91752690000E-01 - 1.62360550000E-01 1.35421200000E-01 1.11185000000E-01 8.97902870000E-02 - 7.12672710000E-02 5.55476790000E-02 4.24792180000E-02 3.18436190000E-02 - 2.33766560000E-02 1.67884360000E-02 1.17823210000E-02 8.07114990000E-03 - 5.38984240000E-03 3.50396100000E-03 2.21430010000E-03 1.35795770000E-03 - 8.06615820000E-04 4.62950900000E-04 2.56491660000E-04 1.36891940000E-04 - 7.02072540000E-05 3.45103460000E-05 1.62132070000E-05 7.25854550000E-06 - 3.08683590000E-06 1.24276570000E-06 4.71960070000E-07 1.68421100000E-07 - 5.62670220000E-08 1.76079440000E-08 5.45708980000E-09 1.56576070000E-09 - 4.13837380000E-10 1.00221980000E-10 2.21139190000E-11 - - - - - 2.33092631347E-08 2.64129131746E-08 2.99298242480E-08 3.39150329472E-08 - 3.84308955639E-08 4.35480666156E-08 4.93466291736E-08 5.59173232544E-08 - 6.33629667796E-08 7.18000821021E-08 8.13607116784E-08 9.21944808929E-08 - 1.04470960785E-07 1.18382290541E-07 1.34146230506E-07 1.52009542165E-07 - 1.72251886149E-07 1.95190179356E-07 2.21183583326E-07 2.50639138995E-07 - 2.84018170565E-07 3.21843500606E-07 3.64707704627E-07 4.13282385270E-07 - 4.68328822822E-07 5.30709878121E-07 6.01403604063E-07 6.81518784682E-07 - 7.72312314880E-07 8.75209162471E-07 9.91824944985E-07 1.12399153059E-06 - 1.27378618565E-06 1.44356463565E-06 1.63599876749E-06 1.85411933739E-06 - 2.10136464391E-06 2.38163614847E-06 2.69936110180E-06 3.05956514602E-06 - 3.46795380981E-06 3.93100635694E-06 4.45608297451E-06 5.05154721627E-06 - 5.72690657032E-06 6.49297108113E-06 7.36204117500E-06 8.34811791124E-06 - 9.46714859800E-06 1.07373079990E-05 1.21793241253E-05 1.38168603434E-05 - 1.56769522604E-05 1.77905208697E-05 2.01929715187E-05 2.29249005715E-05 - 2.60329148764E-05 2.95706155297E-05 3.35997477780E-05 3.81915799054E-05 - 4.34285489906E-05 4.94062296915E-05 5.62357113670E-05 6.40464812718E-05 - 7.29899164284E-05 8.32435704435E-05 9.50164128706E-05 1.08555327890E-04 - 1.24153137549E-04 1.42158606200E-04 1.62989001844E-04 1.87145828249E-04 - 2.15234776931E-04 2.47991058512E-04 2.86311646397E-04 3.31296745576E-04 - 3.84303290214E-04 4.47013770408E-04 5.21526390394E-04 6.10472341829E-04 - 7.17170287425E-04 8.45829492595E-04 1.00181988963E-03 1.19203048634E-03 - 1.42534955063E-03 1.71330840674E-03 2.07094889850E-03 2.51799530279E-03 - 3.08044259397E-03 3.79271124665E-03 4.70057437793E-03 5.86512930153E-03 - 7.36817416075E-03 9.31945121168E-03 1.18663304971E-02 1.52066016939E-02 - 1.96050867191E-02 2.54146864640E-02 3.31020843100E-02 4.32775203676E-02 - 5.67262817427E-02 7.44370377602E-02 9.76178726991E-02 1.27685979747E-01 - 1.66211699223E-01 2.14794764158E-01 2.74854400033E-01 3.47329384036E-01 - 4.32312993392E-01 5.28687157180E-01 6.33856580123E-01 7.43696004073E-01 - 8.52790270731E-01 9.54965620199E-01 1.04401081314E+00 1.11441744148E+00 - 1.16197070240E+00 1.18409517912E+00 1.17995644378E+00 1.15038272963E+00 - 1.09767740834E+00 1.02535893132E+00 9.37836653819E-01 8.40028515291E-01 - 7.36949276257E-01 6.33316292819E-01 5.33223200206E-01 4.39916851860E-01 - 3.55690233070E-01 2.81885386686E-01 2.18985557257E-01 1.66768230289E-01 - 1.24488791977E-01 9.10668650892E-02 6.52537018367E-02 4.57670272219E-02 - 3.13879521589E-02 2.10213577323E-02 1.37258410270E-02 8.72109366818E-03 - 5.38058584160E-03 3.21595368621E-03 1.85759339146E-03 1.03431671885E-03 - 5.53725309380E-04 2.84268776940E-04 1.39570168176E-04 6.53567951881E-05 - 2.91064260888E-05 1.22912066239E-05 4.90607011756E-06 1.84463215446E-06 - 6.50732871379E-07 2.14340022877E-07 6.57902953584E-08 1.87396916774E-08 - 4.92908978162E-09 1.19096691416E-09 2.62868316997E-10 5.26864988428E-11 - 9.52855679132E-12 1.54446662878E-12 2.22746309710E-13 2.83656670028E-14 - 3.16597776713E-15 3.10039691965E-16 2.97798290864E-17 2.45160656968E-18 - 1.71261377085E-19 1.00444452751E-20 4.89025413539E-22 - diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Al_pz-vbc_9.0au_50Ry_2s2d1p b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Al_pz-vbc_9.0au_50Ry_2s2d1p deleted file mode 100644 index 3466aa4fd6..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Al_pz-vbc_9.0au_50Ry_2s2d1p +++ /dev/null @@ -1,1153 +0,0 @@ ---------------------------------------------------------------------------- -Element Al -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 9 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 901 -dr 0.01 - Type L N - 0 0 0 - 7.864861209601e-02 7.867590925350e-02 7.875779954923e-02 7.889427942279e-02 - 7.908534283949e-02 7.933098113969e-02 7.963118282869e-02 7.998593330773e-02 - 8.039521454730e-02 8.085900470368e-02 8.137727768020e-02 8.195000263476e-02 - 8.257714343526e-02 8.325865806503e-02 8.399449798021e-02 8.478460742146e-02 - 8.562892268246e-02 8.652737133773e-02 8.747987143259e-02 8.848633063821e-02 - 8.954664537463e-02 9.066069990512e-02 9.182836540498e-02 9.304949900824e-02 - 9.432394283573e-02 9.565152300805e-02 9.703204864711e-02 9.846531086977e-02 - 9.995108177762e-02 1.014891134463e-01 1.030791369184e-01 1.047208612037e-01 - 1.064139722905e-01 1.081581321721e-01 1.099529778910e-01 1.117981206074e-01 - 1.136931446915e-01 1.156376068476e-01 1.176310352703e-01 1.196729288377e-01 - 1.217627563448e-01 1.238999557812e-01 1.260839336534e-01 1.283140643595e-01 - 1.305896896139e-01 1.329101179292e-01 1.352746241553e-01 1.376824490793e-01 - 1.401327990878e-01 1.426248458944e-01 1.451577263341e-01 1.477305422264e-01 - 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-nbands 10 -pseudo_type upf -gamma_only 0 - -calculation relax -symmetry 0 - -relax_nmax 200 -force_thr_ev 0.001 -out_level ie -relax_method cg -out_chg 1 - -# lattice_change_ini 0.1 -stress_thr 0.000001 - -smearing_method gaussian -smearing_sigma 0.015 - -#Parameters (3.PW) -ecutwfc 400 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -cal_stress 1 - -#Parameters (LCAO) -basis_type pw -# chg_extrap second-order -# out_dm 0 - - -mixing_beta 0.4 - -# init_wfc random - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/KPT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/KPT deleted file mode 100644 index 0457eb2065..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/KPT +++ /dev/null @@ -1,7 +0,0 @@ -K_POINTS -0 -Gamma -6 6 6 0 0 0 -### If you are running an energy calculation, please make sure your final energy is -### converged with respect to the k-point settings, unless you set a loose k-point -### mesh on purpose. diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/STRU b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/STRU deleted file mode 100644 index a2730a4bd7..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/STRU +++ /dev/null @@ -1,17 +0,0 @@ -ATOMIC_SPECIES -Al 1.000 Al.pz-vbc.UPF - -LATTICE_CONSTANT -4.5 // add lattice constant - -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. -Al // Element type -0 // magnetism -1 // number of atoms -0.0 0.0 0.0 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Submit_Einstein_intel.sh-218-sample b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Submit_Einstein_intel.sh-218-sample deleted file mode 100755 index d70a2892bc..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/Submit_Einstein_intel.sh-218-sample +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=8 -#PBS -l walltime=10:00:00 -#PBS -j oe -#PBS -V -cat $PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/intelmpi_job.pbs b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/intelmpi_job.pbs deleted file mode 100644 index 71c73af9d6..0000000000 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/intelmpi_job.pbs +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#An example for Intel MPI job. -#DO NOT RUN THIS SCRIPT DIRECTLY, -#PLEASE RUN THIS SCRIPT WITH qsub: qsub mpich_job.pbs -# -#PBS -N job_name -#PBS -o job.log -#PBS -e job.err -#PBS -q batch -#PBS -l nodes=1:ppn=1 -module load intelmpi/2018.1.163 -cd $PBS_O_WORKDIR -echo Begin Time: `date` -echo Directory is $PWD -echo This job run on the nodes: -cat $PBS_NODEFILE -IB="-env I_MPI_FABRICS shm:dapl" #For Intel MPI on InfiniBand -#mpirun $IB ./yourprog -mpirun $IB /home/xhliu/code/stress-test/20180209/bin/ABACUS.mpi.1.0.0 -echo End Time: `date` diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Cl.pz-bhs.UPF b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Cl.pz-bhs.UPF deleted file mode 100644 index 8705970624..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Cl.pz-bhs.UPF +++ /dev/null @@ -1,991 +0,0 @@ - -Generated using unknown code -Author: X. Gonze et al. Generation date: 1990 -Info: Cl BHS modified for use as KB with l=2 as local part - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 5.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Cl Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 7.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 479 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 5.00 - - - - - - 3.96349823476E-04 4.06383467027E-04 4.16671113474E-04 4.27219192930E-04 - 4.38034298290E-04 4.49123189345E-04 4.60492797013E-04 4.72150227670E-04 - 4.84102767589E-04 4.96357887497E-04 5.08923247242E-04 5.21806700584E-04 - 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8.00291841307E-06 8.41323782944E-06 8.84459487892E-06 9.29806819646E-06 - 9.77479171737E-06 1.02759575206E-05 1.08028188027E-05 1.13566930168E-05 - 1.19389651630E-05 1.25510912546E-05 1.31946019625E-05 1.38711064292E-05 - 1.45822963129E-05 1.53299500026E-05 1.61159370719E-05 1.69422229500E-05 - 1.78108738432E-05 1.87240619014E-05 1.96840706375E-05 2.06933006609E-05 - 2.17542756578E-05 2.28696487177E-05 2.40422089684E-05 2.52748885390E-05 - 2.65707699072E-05 2.79330935941E-05 2.93652662907E-05 3.08708693503E-05 - 3.24536677649E-05 3.41176195765E-05 3.58668857779E-05 3.77058407139E-05 - 3.96390830266E-05 4.16714471627E-05 4.38080154507E-05 4.60541308331E-05 - 4.84154102107E-05 5.08977584988E-05 5.35073834120E-05 5.62508109705E-05 - 5.91349018374E-05 6.21668684731E-05 6.53542931840E-05 6.87051470987E-05 - 7.22278100773E-05 7.59310917069E-05 7.98242533366E-05 8.39170312302E-05 - 8.82196609537E-05 9.27429029479E-05 9.74980694687E-05 1.02497052921E-04 - 1.07752355562E-04 1.13277120824E-04 1.19085166205E-04 1.25191017798E-04 - 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3.59524167386E-02 3.78147904962E-02 3.97745986674E-02 4.18370329419E-02 - 4.40075704385E-02 4.62919901437E-02 4.86963903434E-02 5.12272071465E-02 - 5.38912340973E-02 5.66956430290E-02 5.96480061550E-02 6.27563195245E-02 - 6.60290279411E-02 6.94750513642E-02 7.31038129208E-02 7.69252686644E-02 - 8.09499391205E-02 8.51889427411E-02 8.96540313422E-02 9.43576277953E-02 - 9.93128657950E-02 1.04533632135E-01 1.10034611388E-01 1.15831333221E-01 - 1.21940222435E-01 1.28378651901E-01 1.35164998345E-01 1.42318701418E-01 - 1.49860325848E-01 1.57811626922E-01 1.66195619403E-01 1.75036650091E-01 - 1.84360473679E-01 1.94194332628E-01 2.04567040486E-01 2.15509068924E-01 - 2.27052638722E-01 2.39231814120E-01 2.52082600997E-01 2.65643048390E-01 - 2.79953353322E-01 2.95055968898E-01 3.10995714991E-01 3.27819891522E-01 - 3.45578393749E-01 3.64323829249E-01 3.84111635671E-01 4.05000198873E-01 - 4.27050970577E-01 4.50328584584E-01 4.74900970302E-01 5.00839462848E-01 - 5.28218907712E-01 5.57117759022E-01 5.87618168271E-01 6.19806063379E-01 - 6.53771212932E-01 6.89607274197E-01 7.27411820893E-01 7.67286344803E-01 - 8.09336227634E-01 8.53670673814E-01 9.00402597215E-01 9.49648450585E-01 - 1.00152798281E+00 1.05616390879E+00 1.11368146936E+00 1.17420785532E+00 - 1.23787146299E+00 1.30480093984E+00 1.37512397277E+00 1.44896575630E+00 - 1.52644707159E+00 1.60768188896E+00 1.69277439347E+00 1.78181531925E+00 - 1.87487745780E+00 1.97201019838E+00 2.07323293595E+00 2.17852718541E+00 - 2.28782723044E+00 2.40100915459E+00 2.51787811761E+00 2.63815379393E+00 - 2.76145395690E+00 2.88727629016E+00 3.01497865459E+00 3.14375821890E+00 - 3.27263008268E+00 3.40040631690E+00 3.52567664473E+00 3.64679236990E+00 - 3.76185551435E+00 3.86871552670E+00 3.96497622250E+00 4.04801588174E+00 - 4.11502349115E+00 4.16305397250E+00 4.18910479588E+00 4.19021552000E+00 - 4.16359053603E+00 4.10674350085E+00 4.01765971429E+00 3.89497002801E+00 - 3.73812697080E+00 3.54757085589E+00 3.32487106747E+00 3.07282592999E+00 - 2.79550390861E+00 2.49821044241E+00 2.18736763231E+00 1.87029998520E+00 - 1.55492742714E+00 1.24937666316E+00 9.61532836275E-01 6.98563923672E-01 - 4.66458848088E-01 2.69625064293E-01 1.10590900292E-01 -1.01488121703E-02 - -9.41184155454E-02 -1.44671443866E-01 -1.66639542667E-01 -1.65856323043E-01 - -1.48609805569E-01 -1.21087625223E-01 -8.88801137944E-02 -5.65970449340E-02 - -2.76355796376E-02 -4.11295562369E-03 1.30476859398E-02 2.39115878365E-02 - 2.92540860273E-02 3.02614052250E-02 2.82568468818E-02 2.44858253487E-02 - 1.99764563764E-02 1.54758464266E-02 1.14492689461E-02 8.12206810550E-03 - 5.54268481237E-03 3.64847674788E-03 2.32195770100E-03 1.43155587805E-03 - 8.56333551898E-04 4.97478397006E-04 2.80736155902E-04 1.53796214349E-04 - 8.16721190148E-05 4.19473253292E-05 2.07777009840E-05 9.89326676404E-06 - 4.51265398480E-06 1.96502253055E-06 8.14026900902E-07 3.19790362181E-07 - 1.18734200706E-07 4.15125313708E-08 1.36493191569E-08 4.22562188200E-09 - 1.19662895461E-09 3.27194914817E-10 8.41214982632E-11 0.00000000000E+00 - 2.47666713812E-11 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 6.63979061892E-01 - 2 2 1.27488908727E+00 - - - - - -3S 0 2.00 Wavefunction - 1.29794397700E-04 1.33080161180E-04 1.36449104360E-04 1.39903332980E-04 - 1.43445006050E-04 1.47076337250E-04 1.50799596330E-04 1.54617110460E-04 - 1.58531265740E-04 1.62544508690E-04 1.66659347740E-04 1.70878354850E-04 - 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2.88172214630E-03 2.95470238810E-03 3.02953239950E-03 3.10625918440E-03 - 3.18493094990E-03 3.26559713840E-03 3.34830846010E-03 3.43311692590E-03 - 3.52007588210E-03 3.60924004520E-03 3.70066553880E-03 3.79440993000E-03 - 3.89053226870E-03 3.98909312640E-03 4.09015463710E-03 4.19378053910E-03 - 4.30003621800E-03 4.40898875120E-03 4.52070695310E-03 4.63526142280E-03 - 4.75272459200E-03 4.87317077520E-03 4.99667622130E-03 5.12331916630E-03 - 5.25317988850E-03 5.38634076460E-03 5.52288632840E-03 5.66290333050E-03 - 5.80648080060E-03 5.95371011210E-03 6.10468504740E-03 6.25950186750E-03 - 6.41825938210E-03 6.58105902290E-03 6.74800491970E-03 6.91920397860E-03 - 7.09476596330E-03 7.27480357900E-03 7.45943255980E-03 7.64877175860E-03 - 7.84294324140E-03 8.04207238390E-03 8.24628797280E-03 8.45572231020E-03 - 8.67051132290E-03 8.89079467480E-03 9.11671588530E-03 9.34842245150E-03 - 9.58606597520E-03 9.82980229630E-03 1.00797916310E-02 1.03361987150E-02 - 1.05991929560E-02 1.08689485890E-02 1.11456448400E-02 1.14294661020E-02 - 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-1.069267684471e-05 -4.647684328879e-06 -1.406248304947e-06 -1.779146153228e-07 - 0.000000000000e+00 \ No newline at end of file diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT deleted file mode 100644 index db63b7d600..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test -nbands 18 -pseudo_type upf -pseudo_dir ./ - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 200 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type lcao -#ks_solver cg -gamma_only 0 - -relax_nmax 200 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/KPT b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/KPT deleted file mode 100644 index 498f59f635..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/KPT +++ /dev/null @@ -1,7 +0,0 @@ -K_POINTS -0 -Gamma -4 4 4 0 0 0 -### If you are running an energy calculation, please make sure your final energy is -### converged with respect to the k-point settings, unless you set a loose k-point -### mesh on purpose. diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Na.pz-n-vbc.UPF b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Na.pz-n-vbc.UPF deleted file mode 100644 index 4ff8d2e1d6..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Na.pz-n-vbc.UPF +++ /dev/null @@ -1,357 +0,0 @@ - -Generated using ld1 code -Author: P. Giannozzi Generation date: 1993 -Info: Na LDA 3s1 VonBarth-Car, l=1 local, core correction - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Na Element - NC Norm - Conserving pseudopotential - T Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 1.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 0 Max angular momentum component - 169 Number of points in mesh - 1 1 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 1.00 - - - - - - 1.66505808079E-03 1.77244510078E-03 1.88675798852E-03 2.00844342410E-03 - 2.13797689600E-03 2.27586455909E-03 2.42264521240E-03 2.57889240452E-03 - 2.74521667476E-03 2.92226793881E-03 3.11073802833E-03 3.31136339431E-03 - 3.52492798470E-03 3.75226630780E-03 3.99426669304E-03 4.25187476218E-03 - 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8.120439519550e-02 8.008071291816e-02 7.878548412251e-02 7.730651256292e-02 - 7.563093395019e-02 7.374558450603e-02 7.163755062404e-02 6.929491704585e-02 - 6.670771734126e-02 6.386907183888e-02 6.077647509806e-02 5.743316893772e-02 - 5.384951016487e-02 5.004421746204e-02 4.604536293644e-02 4.189096434593e-02 - 3.762903746589e-02 3.331698708377e-02 2.902025095044e-02 2.481016304807e-02 - 2.076106794405e-02 1.694679176092e-02 1.343665043594e-02 1.029124418422e-02 - 7.558339719991e-03 5.269170840057e-03 3.435487307176e-03 2.047648375971e-03 - 1.073991227164e-03 4.616104241428e-04 1.385704158736e-04 1.745016813639e-05 - 0.000000000000e+00 diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/STRU b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/STRU deleted file mode 100644 index 95e09ae096..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/STRU +++ /dev/null @@ -1,28 +0,0 @@ -ATOMIC_SPECIES -Na 1.000 Na.pz-n-vbc.UPF -Cl 1.000 Cl.pz-bhs.UPF - -NUMERICAL_ORBITAL -Na_lda_9.0au_50Ry_2s2p1d -Cl_pz-bhs_8.0au_50Ry_2s2d1p - -LATTICE_CONSTANT -8.52 //5.6402 // add lattice constant //5.6402 Å - -LATTICE_VECTORS - 0.0 0.5 0.5 - 0.5 0.0 0.5 - 0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Na // Element type -0.0 // magnetism -1 // number of atoms -0.50 0.50 0.50 1 1 1 - -Cl // Element type -0.0 // magnetism -1 // number of atoms -0.00 0.00 0.00 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Submit_Einstein_intel.sh b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Submit_Einstein_intel.sh deleted file mode 100755 index 3e28009ce2..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/Submit_Einstein_intel.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=16 -#PBS -l walltime=960:00:00 -#PBS -j oe -#PBS -V -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -cat $PBS_NODEFILE|uniq -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180619/compile/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/intelmpi_job.pbs b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/intelmpi_job.pbs deleted file mode 100644 index 76f0b810ef..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/intelmpi_job.pbs +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#An example for Intel MPI job. -#DO NOT RUN THIS SCRIPT DIRECTLY, -#PLEASE RUN THIS SCRIPT WITH qsub: qsub mpich_job.pbs -# -#PBS -N job_name -#PBS -o job.log -#PBS -e job.err -#PBS -q batch -#PBS -l nodes=1:ppn=1 -module load intelmpi/2018.1.163 -cd $PBS_O_WORKDIR -echo Begin Time: `date` -echo Directory is $PWD -echo This job run on the nodes: -cat $PBS_NODEFILE -IB="-env I_MPI_FABRICS shm:dapl" #For Intel MPI on InfiniBand -#mpirun $IB ./yourprog -mpirun $IB /home/xhliu/code/stress-test/20180209/FixStressParallelBug/bin/ABACUS.mpi.1.0.0 -echo End Time: `date` diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Cl.pz-bhs.UPF b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Cl.pz-bhs.UPF deleted file mode 100644 index 8705970624..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Cl.pz-bhs.UPF +++ /dev/null @@ -1,991 +0,0 @@ - -Generated using unknown code -Author: X. Gonze et al. Generation date: 1990 -Info: Cl BHS modified for use as KB with l=2 as local part - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 -3P 0 1 5.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Cl Element - NC Norm - Conserving pseudopotential - F Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 7.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 1 Max angular momentum component - 479 Number of points in mesh - 2 2 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 2.00 - 3P 1 5.00 - - - - - - 3.96349823476E-04 4.06383467027E-04 4.16671113474E-04 4.27219192930E-04 - 4.38034298290E-04 4.49123189345E-04 4.60492797013E-04 4.72150227670E-04 - 4.84102767589E-04 4.96357887497E-04 5.08923247242E-04 5.21806700584E-04 - 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8.00291841307E-06 8.41323782944E-06 8.84459487892E-06 9.29806819646E-06 - 9.77479171737E-06 1.02759575206E-05 1.08028188027E-05 1.13566930168E-05 - 1.19389651630E-05 1.25510912546E-05 1.31946019625E-05 1.38711064292E-05 - 1.45822963129E-05 1.53299500026E-05 1.61159370719E-05 1.69422229500E-05 - 1.78108738432E-05 1.87240619014E-05 1.96840706375E-05 2.06933006609E-05 - 2.17542756578E-05 2.28696487177E-05 2.40422089684E-05 2.52748885390E-05 - 2.65707699072E-05 2.79330935941E-05 2.93652662907E-05 3.08708693503E-05 - 3.24536677649E-05 3.41176195765E-05 3.58668857779E-05 3.77058407139E-05 - 3.96390830266E-05 4.16714471627E-05 4.38080154507E-05 4.60541308331E-05 - 4.84154102107E-05 5.08977584988E-05 5.35073834120E-05 5.62508109705E-05 - 5.91349018374E-05 6.21668684731E-05 6.53542931840E-05 6.87051470987E-05 - 7.22278100773E-05 7.59310917069E-05 7.98242533366E-05 8.39170312302E-05 - 8.82196609537E-05 9.27429029479E-05 9.74980694687E-05 1.02497052921E-04 - 1.07752355562E-04 1.13277120824E-04 1.19085166205E-04 1.25191017798E-04 - 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3.59524167386E-02 3.78147904962E-02 3.97745986674E-02 4.18370329419E-02 - 4.40075704385E-02 4.62919901437E-02 4.86963903434E-02 5.12272071465E-02 - 5.38912340973E-02 5.66956430290E-02 5.96480061550E-02 6.27563195245E-02 - 6.60290279411E-02 6.94750513642E-02 7.31038129208E-02 7.69252686644E-02 - 8.09499391205E-02 8.51889427411E-02 8.96540313422E-02 9.43576277953E-02 - 9.93128657950E-02 1.04533632135E-01 1.10034611388E-01 1.15831333221E-01 - 1.21940222435E-01 1.28378651901E-01 1.35164998345E-01 1.42318701418E-01 - 1.49860325848E-01 1.57811626922E-01 1.66195619403E-01 1.75036650091E-01 - 1.84360473679E-01 1.94194332628E-01 2.04567040486E-01 2.15509068924E-01 - 2.27052638722E-01 2.39231814120E-01 2.52082600997E-01 2.65643048390E-01 - 2.79953353322E-01 2.95055968898E-01 3.10995714991E-01 3.27819891522E-01 - 3.45578393749E-01 3.64323829249E-01 3.84111635671E-01 4.05000198873E-01 - 4.27050970577E-01 4.50328584584E-01 4.74900970302E-01 5.00839462848E-01 - 5.28218907712E-01 5.57117759022E-01 5.87618168271E-01 6.19806063379E-01 - 6.53771212932E-01 6.89607274197E-01 7.27411820893E-01 7.67286344803E-01 - 8.09336227634E-01 8.53670673814E-01 9.00402597215E-01 9.49648450585E-01 - 1.00152798281E+00 1.05616390879E+00 1.11368146936E+00 1.17420785532E+00 - 1.23787146299E+00 1.30480093984E+00 1.37512397277E+00 1.44896575630E+00 - 1.52644707159E+00 1.60768188896E+00 1.69277439347E+00 1.78181531925E+00 - 1.87487745780E+00 1.97201019838E+00 2.07323293595E+00 2.17852718541E+00 - 2.28782723044E+00 2.40100915459E+00 2.51787811761E+00 2.63815379393E+00 - 2.76145395690E+00 2.88727629016E+00 3.01497865459E+00 3.14375821890E+00 - 3.27263008268E+00 3.40040631690E+00 3.52567664473E+00 3.64679236990E+00 - 3.76185551435E+00 3.86871552670E+00 3.96497622250E+00 4.04801588174E+00 - 4.11502349115E+00 4.16305397250E+00 4.18910479588E+00 4.19021552000E+00 - 4.16359053603E+00 4.10674350085E+00 4.01765971429E+00 3.89497002801E+00 - 3.73812697080E+00 3.54757085589E+00 3.32487106747E+00 3.07282592999E+00 - 2.79550390861E+00 2.49821044241E+00 2.18736763231E+00 1.87029998520E+00 - 1.55492742714E+00 1.24937666316E+00 9.61532836275E-01 6.98563923672E-01 - 4.66458848088E-01 2.69625064293E-01 1.10590900292E-01 -1.01488121703E-02 - -9.41184155454E-02 -1.44671443866E-01 -1.66639542667E-01 -1.65856323043E-01 - -1.48609805569E-01 -1.21087625223E-01 -8.88801137944E-02 -5.65970449340E-02 - -2.76355796376E-02 -4.11295562369E-03 1.30476859398E-02 2.39115878365E-02 - 2.92540860273E-02 3.02614052250E-02 2.82568468818E-02 2.44858253487E-02 - 1.99764563764E-02 1.54758464266E-02 1.14492689461E-02 8.12206810550E-03 - 5.54268481237E-03 3.64847674788E-03 2.32195770100E-03 1.43155587805E-03 - 8.56333551898E-04 4.97478397006E-04 2.80736155902E-04 1.53796214349E-04 - 8.16721190148E-05 4.19473253292E-05 2.07777009840E-05 9.89326676404E-06 - 4.51265398480E-06 1.96502253055E-06 8.14026900902E-07 3.19790362181E-07 - 1.18734200706E-07 4.15125313708E-08 1.36493191569E-08 4.22562188200E-09 - 1.19662895461E-09 3.27194914817E-10 8.41214982632E-11 0.00000000000E+00 - 2.47666713812E-11 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 - - - 2 Number of nonzero Dij - 1 1 6.63979061892E-01 - 2 2 1.27488908727E+00 - - - - - -3S 0 2.00 Wavefunction - 1.29794397700E-04 1.33080161180E-04 1.36449104360E-04 1.39903332980E-04 - 1.43445006050E-04 1.47076337250E-04 1.50799596330E-04 1.54617110460E-04 - 1.58531265740E-04 1.62544508690E-04 1.66659347740E-04 1.70878354850E-04 - 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2.88172214630E-03 2.95470238810E-03 3.02953239950E-03 3.10625918440E-03 - 3.18493094990E-03 3.26559713840E-03 3.34830846010E-03 3.43311692590E-03 - 3.52007588210E-03 3.60924004520E-03 3.70066553880E-03 3.79440993000E-03 - 3.89053226870E-03 3.98909312640E-03 4.09015463710E-03 4.19378053910E-03 - 4.30003621800E-03 4.40898875120E-03 4.52070695310E-03 4.63526142280E-03 - 4.75272459200E-03 4.87317077520E-03 4.99667622130E-03 5.12331916630E-03 - 5.25317988850E-03 5.38634076460E-03 5.52288632840E-03 5.66290333050E-03 - 5.80648080060E-03 5.95371011210E-03 6.10468504740E-03 6.25950186750E-03 - 6.41825938210E-03 6.58105902290E-03 6.74800491970E-03 6.91920397860E-03 - 7.09476596330E-03 7.27480357900E-03 7.45943255980E-03 7.64877175860E-03 - 7.84294324140E-03 8.04207238390E-03 8.24628797280E-03 8.45572231020E-03 - 8.67051132290E-03 8.89079467480E-03 9.11671588530E-03 9.34842245150E-03 - 9.58606597520E-03 9.82980229630E-03 1.00797916310E-02 1.03361987150E-02 - 1.05991929560E-02 1.08689485890E-02 1.11456448400E-02 1.14294661020E-02 - 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3.38137330895E-04 2.44861242868E-04 1.75856535929E-04 1.25234883956E-04 - 8.84168583195E-05 6.18728514128E-05 4.29072235736E-05 2.94803994535E-05 - 2.00638281764E-05 1.35230230747E-05 9.02427875530E-06 5.96109488753E-06 - 3.89679159661E-06 2.52025860617E-06 1.61222214942E-06 1.01982752086E-06 - 6.37712249142E-07 3.94080435004E-07 2.40580827548E-07 1.45043942832E-07 - 8.63490308470E-08 5.07465508865E-08 2.94308325777E-08 1.68382796393E-08 - 9.50037100636E-09 5.28415871362E-09 2.89630623879E-09 1.56380783037E-09 - 8.31429548373E-10 4.35110397832E-10 2.24042293020E-10 1.13458641216E-10 - 5.64857295008E-11 2.76341922623E-11 1.32792385526E-11 6.26514731490E-12 - 2.90098152240E-12 1.31785983801E-12 5.87273650916E-13 2.56803309538E-13 - 1.10358745143E-13 4.68182414657E-14 1.98448786838E-14 8.22696151556E-15 - 3.33382160275E-15 1.31979095064E-15 5.10116677441E-16 1.92384762745E-16 - 7.07517387356E-17 2.53565722433E-17 8.85004809761E-18 3.00614460331E-18 - 9.93078029293E-19 3.18829657307E-19 9.94078534810E-20 3.00778085904E-20 - 8.82478056726E-21 2.50873177231E-21 6.90476543858E-22 1.83836195137E-22 - 4.73079914093E-23 1.17566652208E-23 2.81900106800E-24 6.51588415080E-25 - 1.45048790691E-25 3.10672579158E-26 6.39609231191E-27 1.26448509307E-27 - 2.39802158191E-28 4.35787478880E-29 7.58069502709E-30 1.26088181576E-30 - 2.00298229213E-31 3.03536572735E-32 4.38285550048E-33 6.02259130535E-34 - 7.86582355694E-35 9.75169784793E-36 1.14608814797E-36 1.27517437197E-37 - 1.34131892717E-38 1.33194828165E-39 1.24681432040E-40 - diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT deleted file mode 100644 index 82323828ca..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix test -nbands 18 -pseudo_type upf -pseudo_dir ./ - -#Parameters (2.Methods) -calculation relax - -#Parameters (3.PW) -ecutwfc 200 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (5.LCAO) -basis_type pw -ks_solver cg -gamma_only 0 - -relax_nmax 200 -force_thr_ev 0.001 - -#Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.015 - -cal_stress 1 -stress_thr 1e-6 - - -### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. -### So it is strongly recommended to test whether your result (such as converged SCF energies) is -### converged with respect to the energy cutoff. diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/KPT b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/KPT deleted file mode 100644 index 498f59f635..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/KPT +++ /dev/null @@ -1,7 +0,0 @@ -K_POINTS -0 -Gamma -4 4 4 0 0 0 -### If you are running an energy calculation, please make sure your final energy is -### converged with respect to the k-point settings, unless you set a loose k-point -### mesh on purpose. diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Na.pz-n-vbc.UPF b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Na.pz-n-vbc.UPF deleted file mode 100644 index 4ff8d2e1d6..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Na.pz-n-vbc.UPF +++ /dev/null @@ -1,357 +0,0 @@ - -Generated using ld1 code -Author: P. Giannozzi Generation date: 1993 -Info: Na LDA 3s1 VonBarth-Car, l=1 local, core correction - 0 The Pseudo was generated with a Non-Relativistic Calculation - 0.00000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000 - - - - - 0 Version Number - Na Element - NC Norm - Conserving pseudopotential - T Nonlinear Core Correction - SLA PZ NOGX NOGC PZ Exchange-Correlation functional - 1.00000000000 Z valence - 0.00000000000 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 0 Max angular momentum component - 169 Number of points in mesh - 1 1 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3S 0 1.00 - - - - - - 1.66505808079E-03 1.77244510078E-03 1.88675798852E-03 2.00844342410E-03 - 2.13797689600E-03 2.27586455909E-03 2.42264521240E-03 2.57889240452E-03 - 2.74521667476E-03 2.92226793881E-03 3.11073802833E-03 3.31136339431E-03 - 3.52492798470E-03 3.75226630780E-03 3.99426669304E-03 4.25187476218E-03 - 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-NUMERICAL_ORBITAL - -LATTICE_CONSTANT -8.52 //5.6402 // add lattice constant //5.6402 Å - -LATTICE_VECTORS - 0.0 0.5 0.5 - 0.5 0.0 0.5 - 0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -Na // Element type -0.0 // magnetism -1 // number of atoms -0.50 0.50 0.50 1 1 1 - -Cl // Element type -0.0 // magnetism -1 // number of atoms -0.00 0.00 0.00 1 1 1 diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Submit_Einstein_intel.sh-218-sample b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Submit_Einstein_intel.sh-218-sample deleted file mode 100755 index d70a2892bc..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/Submit_Einstein_intel.sh-218-sample +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# -#PBS -l nodes=1:ppn=8 -#PBS -l walltime=10:00:00 -#PBS -j oe -#PBS -V -cat $PBS_NODEFILE|uniq -ulimit -s unlimited -#source /public/env/env.sh -export OMP_NUM_THREADS=1 -cd $PBS_O_WORKDIR -NP=`cat $PBS_NODEFILE | wc -l` -echo $PBS_NODEFILE -echo $LD_LIBRARY_PATH -#EXEC=/public/udata/xiaohui/abacus_git/abacus-v44/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/41-version/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/test_elap2_from-sheny/abacus-elpa-from-git-20170523/abacus_dft/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -#EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180626-LcaoStressRelax/compile-test/bin/ABACUS.mpi.1.0.0 -EXEC=/public/udata/xiaohui/abacus_git/NewGitRepository/20180907/abacus-NewGit/ABACUS.1.0.0/bin/ABACUS.mpi.1.0.0 -/public/intel2017/impi/2017.1.132/bin64/mpirun -machinefile $PBS_NODEFILE -np 8 $EXEC > Log.txt diff --git a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/intelmpi_job.pbs b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/intelmpi_job.pbs deleted file mode 100644 index 76f0b810ef..0000000000 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/intelmpi_job.pbs +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -#An example for Intel MPI job. -#DO NOT RUN THIS SCRIPT DIRECTLY, -#PLEASE RUN THIS SCRIPT WITH qsub: qsub mpich_job.pbs -# -#PBS -N job_name -#PBS -o job.log -#PBS -e job.err -#PBS -q batch -#PBS -l nodes=1:ppn=1 -module load intelmpi/2018.1.163 -cd $PBS_O_WORKDIR -echo Begin Time: `date` -echo Directory is $PWD -echo This job run on the nodes: -cat $PBS_NODEFILE -IB="-env I_MPI_FABRICS shm:dapl" #For Intel MPI on InfiniBand -#mpirun $IB ./yourprog -mpirun $IB /home/xhliu/code/stress-test/20180209/FixStressParallelBug/bin/ABACUS.mpi.1.0.0 -echo End Time: `date` diff --git a/interfaces/DPGEN_interface/README.md b/interfaces/DPGEN_interface/README.md new file mode 100644 index 0000000000..6a1a4d107f --- /dev/null +++ b/interfaces/DPGEN_interface/README.md @@ -0,0 +1,90 @@ +# DPGEN Interface + +This directory contains the interface between ABACUS and DPGEN (Deep Potential GENerator), an open-source tool for generating deep learning potentials for molecular dynamics simulations. + +## What is DPGEN? + +DPGEN is an open-source tool that automates the generation of deep learning potentials (DPLs) for molecular dynamics simulations. It is designed to: + +- Generate training data through ab initio calculations +- Train deep learning models for potential energy surfaces +- Validate and test the trained models +- Provide a framework for high-throughput materials simulations + +DPGEN is particularly useful for: +- Accelerating molecular dynamics simulations +- Studying large systems that are computationally expensive with ab initio methods +- Simulating long-time dynamics +- Exploring complex phase spaces + +## ABACUS-DPGEN Interface + +The ABACUS-DPGEN interface allows ABACUS to be used as the ab initio calculator for DPGEN. This enables DPGEN to generate training data using ABACUS's various basis sets (plane wave and LCAO) and functional choices. + +### Key Features of the Interface + +- **Support for both plane wave (PW) and LCAO basis sets** +- **Compatibility with DPGEN's input file format** +- **Automated generation of training data** +- **Seamless integration with DPGEN's workflow** + +## Examples + +This directory contains two examples demonstrating different use cases of the ABACUS-DPGEN interface: + +### 1. autotest +- **Purpose**: Demonstrates automated testing of the ABACUS-DPGEN interface +- **Input Files**: + - DPGEN input files + - ABACUS input files + - Scripts for running the calculation + +### 2. init_and_run +- **Purpose**: Demonstrates the complete workflow of initializing and running DPGEN with ABACUS +- **Input Files**: + - DPGEN input files + - ABACUS input files + - Scripts for running the calculation + +## How to Use the Interface + +### Prerequisites + +1. **Install DPGEN**: Follow the installation instructions on the [DPGEN GitHub repository](https://github.com/deepmodeling/dpgen) +2. **Set up ABACUS**: Ensure ABACUS is compiled and accessible in your PATH +3. **Prepare input files**: Create ABACUS input files and DPGEN input files + +### Basic Workflow + +1. **Prepare DPGEN input files**: + - Create `input.json` file with calculation parameters + - Define the structure and configuration space + - Set up the ABACUS calculator settings + +2. **Run DPGEN**: + - DPGEN will automatically generate initial configurations + - It will run ABACUS calculations to generate training data + - It will train deep learning models based on the data + - It will validate and test the trained models + +3. **Use the trained model**: + - The trained deep learning potential can be used for molecular dynamics simulations + - It can be integrated with molecular dynamics packages like LAMMPS + +### Important Notes + +- The quality of the deep learning potential depends on the quality and diversity of the training data +- Ensure that the ABACUS calculations are properly converged +- Convergence tests should be performed for basis set, k-point sampling, and other parameters + +## Troubleshooting + +- **ABACUS calculations failing**: Check that ABACUS is properly installed and accessible +- **DPGEN cannot read ABACUS output**: Ensure that ABACUS is generating the necessary output files +- **Training not converging**: Consider increasing the amount of training data or adjusting the model parameters + +## References + +- **DPGEN GitHub repository**: [https://github.com/deepmodeling/dpgen](https://github.com/deepmodeling/dpgen) +- **DPGEN paper**: L. Zhang et al., *npj Comput. Mater.* **6**, 1 (2020) +- **ABACUS documentation**: Refer to the ABACUS user manual for more details on input parameters diff --git a/examples/interface_dpgen/autotest/Al.PD04.PBE.UPF b/interfaces/DPGEN_interface/autotest/Al.PD04.PBE.UPF similarity index 100% rename from examples/interface_dpgen/autotest/Al.PD04.PBE.UPF rename to interfaces/DPGEN_interface/autotest/Al.PD04.PBE.UPF diff --git a/examples/interface_dpgen/autotest/Al_gga_10au_100Ry_3s3p2d.orb b/interfaces/DPGEN_interface/autotest/Al_gga_10au_100Ry_3s3p2d.orb similarity index 100% rename from examples/interface_dpgen/autotest/Al_gga_10au_100Ry_3s3p2d.orb rename to interfaces/DPGEN_interface/autotest/Al_gga_10au_100Ry_3s3p2d.orb diff --git a/interfaces/DPGEN_interface/autotest/INPUT b/interfaces/DPGEN_interface/autotest/INPUT new file mode 100644 index 0000000000..17519f8942 --- /dev/null +++ b/interfaces/DPGEN_interface/autotest/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +# Created by Atomic Simulation Enviroment +calculation cell-relax +pseudo_rcut 10.0 +pseudo_mesh 1 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +basis_type lcao +ks_solver genelpa +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 +scf_nmax 100 +scf_thr 1e-08 +kspacing 0.04 ### Abacus will generate/overwrite a KPT file when kspacing is used. +relax_nmax 100 +cal_force 1 +force_thr 0.001 +cal_stress 1 +stress_thr 0.01 +out_stru 1 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/interface_dpgen/autotest/INPUT.rlx b/interfaces/DPGEN_interface/autotest/INPUT.rlx similarity index 96% rename from examples/interface_dpgen/autotest/INPUT.rlx rename to interfaces/DPGEN_interface/autotest/INPUT.rlx index 8b8ec4f341..742042fdf4 100644 --- a/examples/interface_dpgen/autotest/INPUT.rlx +++ b/interfaces/DPGEN_interface/autotest/INPUT.rlx @@ -1,6 +1,5 @@ INPUT_PARAMETERS # Created by Atomic Simulation Enviroment -ntype 1 calculation cell-relax relax_nmax 100 stress_thr 0.01 diff --git a/examples/interface_dpgen/autotest/confs/STRU b/interfaces/DPGEN_interface/autotest/confs/STRU similarity index 100% rename from examples/interface_dpgen/autotest/confs/STRU rename to interfaces/DPGEN_interface/autotest/confs/STRU diff --git a/examples/interface_dpgen/autotest/machine.json b/interfaces/DPGEN_interface/autotest/machine.json similarity index 100% rename from examples/interface_dpgen/autotest/machine.json rename to interfaces/DPGEN_interface/autotest/machine.json diff --git a/examples/interface_dpgen/autotest/property.json b/interfaces/DPGEN_interface/autotest/property.json similarity index 100% rename from examples/interface_dpgen/autotest/property.json rename to interfaces/DPGEN_interface/autotest/property.json diff --git a/examples/interface_dpgen/init_and_run/Al.STRU b/interfaces/DPGEN_interface/init_and_run/Al.STRU similarity index 100% rename from examples/interface_dpgen/init_and_run/Al.STRU rename to interfaces/DPGEN_interface/init_and_run/Al.STRU diff --git a/examples/interface_dpgen/init_and_run/Al_ONCV_PBE-1.0.upf b/interfaces/DPGEN_interface/init_and_run/Al_ONCV_PBE-1.0.upf similarity index 100% rename from examples/interface_dpgen/init_and_run/Al_ONCV_PBE-1.0.upf rename to interfaces/DPGEN_interface/init_and_run/Al_ONCV_PBE-1.0.upf diff --git a/examples/interface_dpgen/init_and_run/INPUT b/interfaces/DPGEN_interface/init_and_run/INPUT similarity index 50% rename from examples/interface_dpgen/init_and_run/INPUT rename to interfaces/DPGEN_interface/init_and_run/INPUT index 8d717c73a1..71d24cb120 100644 --- a/examples/interface_dpgen/init_and_run/INPUT +++ b/interfaces/DPGEN_interface/init_and_run/INPUT @@ -1,29 +1,31 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix ABACUS -calculation relax -symmetry 1 -pseudo_dir ./ +suffix ABACUS +calculation relax +symmetry 1 +pseudo_dir ./ #Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. ### So it is strongly recommended to test whether your result (such as converged SCF energies) is ### converged with respect to the energy cutoff. + + diff --git a/examples/interface_dpgen/init_and_run/INPUT.md b/interfaces/DPGEN_interface/init_and_run/INPUT.md similarity index 97% rename from examples/interface_dpgen/init_and_run/INPUT.md rename to interfaces/DPGEN_interface/init_and_run/INPUT.md index ede01a2f76..4114899b34 100644 --- a/examples/interface_dpgen/init_and_run/INPUT.md +++ b/interfaces/DPGEN_interface/init_and_run/INPUT.md @@ -2,7 +2,6 @@ INPUT_PARAMETERS #Parameters (1.General) suffix ABACUS calculation md -ntype 1 symmetry 1 pseudo_dir ./ diff --git a/examples/interface_dpgen/init_and_run/KPT b/interfaces/DPGEN_interface/init_and_run/KPT similarity index 100% rename from examples/interface_dpgen/init_and_run/KPT rename to interfaces/DPGEN_interface/init_and_run/KPT diff --git a/examples/interface_dpgen/init_and_run/init.json b/interfaces/DPGEN_interface/init_and_run/init.json similarity index 100% rename from examples/interface_dpgen/init_and_run/init.json rename to interfaces/DPGEN_interface/init_and_run/init.json diff --git a/examples/interface_dpgen/init_and_run/machine.json b/interfaces/DPGEN_interface/init_and_run/machine.json similarity index 100% rename from examples/interface_dpgen/init_and_run/machine.json rename to interfaces/DPGEN_interface/init_and_run/machine.json diff --git a/examples/interface_dpgen/init_and_run/run_param.json b/interfaces/DPGEN_interface/init_and_run/run_param.json similarity index 100% rename from examples/interface_dpgen/init_and_run/run_param.json rename to interfaces/DPGEN_interface/init_and_run/run_param.json diff --git a/interfaces/HefeiNAMD_interface/README b/interfaces/HefeiNAMD_interface/README deleted file mode 100644 index 8d24a2db39..0000000000 --- a/interfaces/HefeiNAMD_interface/README +++ /dev/null @@ -1 +0,0 @@ -This is Hefei-NAMD interface with ABACUS diff --git a/interfaces/HefeiNAMD_interface/README.md b/interfaces/HefeiNAMD_interface/README.md new file mode 100644 index 0000000000..01026923ad --- /dev/null +++ b/interfaces/HefeiNAMD_interface/README.md @@ -0,0 +1,64 @@ +# Hefei-NAMD Interface + +This directory contains the interface between ABACUS and Hefei-NAMD, an open-source, ab initio non-adiabatic molecular dynamics (NAMD) package designed for simulating ultrafast excited-state carrier dynamics in condensed-matter systems. + +## What is Hefei-NAMD? + +Hefei-NAMD is an open-source, ab initio non-adiabatic molecular dynamics (NAMD) package designed for simulating ultrafast excited-state carrier dynamics in condensed-matter systems (e.g., semiconductors, 2D materials, oxides, and interfaces) across real/momentum space, energy, and time domains. Developed primarily by Prof. Qijing Zheng (University of Science and Technology of China, USTC) and collaborators, it is hosted publicly on GitHub: [github.com/QijingZheng/Hefei-NAMD](https://github.com/QijingZheng/Hefei-NAMD). + +### Core Methodology + +- **Theoretical foundation**: Combines time-dependent density-functional theory (TDDFT) with the fewest-switches surface hopping (FSSH) algorithm and decoherence-induced surface hopping (DISH) to treat electron–phonon coupling and non-adiabatic transitions between electronic states. +- **Key quantities**: Computes non-adiabatic coupling (NAC) matrices and electron–phonon coupling (EPC) from first-principles wavefunctions. +- **Implementation**: Mainly written in Fortran (≈80%) with Python pre/post-processing tools; minimal external dependencies, easy to compile via make. + +### Key Features + +- **Interfaces to major DFT codes**: Works natively with VASP and ABACUS (via abacus-namd scripts) to read MD trajectories, wavefunctions, and band structures. +- **Real- and momentum-space dynamics**: Supports carrier relaxation, recombination, hot-carrier transport, and exciton dynamics. +- **Advanced capabilities**: + - Spin–orbit coupling (SOC) (via NAMDwithSOC extension). + - Light–matter interaction (NAMD-LMI) for photoexcitation and stimulated emission. + - Finite-temperature MD and trajectory sampling. +- **Parallelization**: MPI support for high-throughput calculations. + +### Workflow + +1. **Geometry optimization** → ab initio MD → trajectory snapshots. +2. **DFT single-points (SCF)** → wavefunction output. +3. **NAMD simulation** → analysis of carrier lifetime, relaxation pathways, etc. + +### Applications + +- **Carrier relaxation/recombination**: e.g., in TiO₂, perovskites, 2D van der Waals heterostructures. +- **Hot-carrier dynamics and transport** in photovoltaics and photocatalysts. +- **Exciton dissociation and charge transfer** at interfaces. +- **Ultrafast spectroscopy** (transient absorption, photoluminescence) interpretation. + +### Availability & Use + +- **Open-source**: Free under academic license; source code, manual, tutorials, and examples are fully public. +- **Citation**: Users are requested to cite core publications (e.g., Zheng et al., WIREs Comput. Mol. Sci., 2021). + +In short, Hefei-NAMD is a widely used, community-driven tool for first-principles excited-state dynamics in materials science, valued for its efficiency, flexibility, and compatibility with standard DFT workflows. + +## ABACUS-Hefei-NAMD Interface + +The ABACUS-Hefei-NAMD interface allows ABACUS to generate the necessary files for Hefei-NAMD calculations, including overlap matrices, wavefunctions, and Hamiltonian matrices. + +### Key Parameters for ABACUS-Hefei-NAMD Interface: + +- `cal_syns`: Set to 1 to calculate asynchronous overlap matrix +- `dmax`: Maximum displacement of all atoms in one step (in bohr) for calculating asynchronous overlap matrix +- `out_wfc_lcao`: Set to 1 to output wavefunction files +- `out_mat_hs`: Set to 1 to output Hamiltonian and overlap matrix files + +### Examples + +The `example01` directory contains a simple example demonstrating how to set up an ABACUS calculation that generates the necessary files for Hefei-NAMD. + +### How to Use the Interface + +1. Set up an ABACUS calculation with the appropriate parameters for Hefei-NAMD (see examples) +2. Run ABACUS to generate the necessary output files +3. Use the generated files as input for Hefei-NAMD calculations diff --git a/interfaces/HefeiNAMD_interface/example01/INPUT b/interfaces/HefeiNAMD_interface/example01/INPUT new file mode 100644 index 0000000000..93b0dd6d74 --- /dev/null +++ b/interfaces/HefeiNAMD_interface/example01/INPUT @@ -0,0 +1,42 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../tests/PP_ORB +orbital_dir ../../tests/PP_ORB +nbands 8 +calculation md + + #Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 20 + +basis_type lcao +md_nstep 10 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver genelpa +mixing_type broyden +mixing_beta 0.7 + +md_type nve +md_restart 0 +md_tfirst 10 +init_vel 1 + +read_file_dir ./ + +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +out_wfc_lcao 1 +out_mat_hs 1 +cal_syns 1 +dmax 0.01 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/interfaces/HefeiNAMD_interface/example01/README b/interfaces/HefeiNAMD_interface/example01/README new file mode 100644 index 0000000000..37af507087 --- /dev/null +++ b/interfaces/HefeiNAMD_interface/example01/README @@ -0,0 +1,112 @@ +# Hefei-NAMD Interface Example + +This directory contains an example for using the Hefei-NAMD interface in ABACUS. For general information about Hefei-NAMD and the ABACUS-Hefei-NAMD interface, please refer to the README.md file in the parent directory. + +## Example Purpose + +This example demonstrates how to set up an ABACUS calculation that generates the necessary files for Hefei-NAMD, including overlap matrices, wavefunctions, and Hamiltonian matrices. + +## Input Files + +### 1. INPUT + +The INPUT file contains the following key parameters: + +``` +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../tests/PP_ORB +orbital_dir ../../tests/PP_ORB +nbands 8 +calculation md + + #Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable. +scf_nmax 20 + +basis_type lcao +md_nstep 10 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver genelpa +mixing_type broyden +mixing_beta 0.7 + +md_type nve +md_restart 0 +md_tfirst 10 +init_vel 1 + +read_file_dir ./ + +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. + +out_wfc_lcao 1 +out_mat_hs 1 +cal_syns 1 +dmax 0.01 +``` + +### Key Parameters for Hefei-NAMD Interface: + +- `cal_syns`: Set to 1 to calculate asynchronous overlap matrix +- `dmax`: Maximum displacement of all atoms in one step (in bohr) for calculating asynchronous overlap matrix +- `out_wfc_lcao`: Set to 1 to output wavefunction files +- `out_mat_hs`: Set to 1 to output Hamiltonian and overlap matrix files + +### 2. STRU + +The STRU file describes the crystal structure. In this example, it contains the structure of silicon in diamond structure. + +### 3. KPT + +The KPT file defines the k-point sampling. Since `gamma_only` is set to 1 in the INPUT file, ABACUS will automatically generate/overwrite this file. + +## How to Run + +1. Navigate to the example directory: + ```bash + cd /abacus/interfaces/HefeiNAMD_interface/example01 + ``` + +2. Run ABACUS: + ```bash + abacus + ``` + +3. After the calculation completes, check the output files in the `OUT.autotest` directory. + +## Output Files + +After running the calculation, you will find the following key output files in the `OUT.autotest` directory: + +### For Hefei-NAMD Interface: + +- **Overlap matrix files**: These files contain the overlap matrix elements needed for Hefei-NAMD calculations +- **Wavefunction files**: These files contain the wavefunction information needed for Hefei-NAMD calculations +- **Hamiltonian matrix files**: These files contain the Hamiltonian matrix elements needed for Hefei-NAMD calculations + +### General Output Files: + +- **running_scf.log**: Log file for the SCF calculation +- **running_md.log**: Log file for the MD calculation +- **forces.dat**: Contains atomic forces +- **STRU_***: Contains the atomic positions at different MD steps + +## Notes + +- When `cal_syns` is set to 1, the `dmax` parameter must be set to control the maximum atomic displacement in each step +- The overlap matrix and wavefunction files are essential for Hefei-NAMD calculations +- This example uses a small MD step (10 steps) for demonstration purposes; for production calculations, you should use more MD steps +- The energy cutoff (`ecutwfc`) and other parameters should be tested for convergence in production calculations + +## Troubleshooting + +- If you encounter errors related to the overlap matrix calculation, check that `dmax` is set to a reasonable value +- If you do not see the expected output files, ensure that `out_wfc_lcao` and `out_mat_hs` are both set to 1 +- For larger systems, you may need to adjust the memory settings to handle the larger matrix calculations diff --git a/interfaces/HefeiNAMD_interface/example01/STRU b/interfaces/HefeiNAMD_interface/example01/STRU new file mode 100644 index 0000000000..7c9bd3377e --- /dev/null +++ b/interfaces/HefeiNAMD_interface/example01/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0.000 0.000 0.000000000000 m 1 1 1 v 1.75205850628e-05 0.000155425594558 -3.99334763874e-05 +0.241 0.255 0.250999999999 m 1 1 1 v -1.75205850628e-05 -0.000155425594558 3.99334763874e-05 diff --git a/interfaces/Phonopy_interface/README.md b/interfaces/Phonopy_interface/README.md new file mode 100644 index 0000000000..bf8c1f455e --- /dev/null +++ b/interfaces/Phonopy_interface/README.md @@ -0,0 +1,79 @@ +# Phonopy Interface + +This directory contains the interface between ABACUS and Phonopy, an open-source software for phonon calculations. Phonopy is widely used for calculating phonon dispersion relations, phonon density of states, and thermodynamic properties of materials. + +## What is Phonopy? + +Phonopy is an open-source software package for phonon calculations at harmonic and quasi-harmonic levels. It is designed to: + +- Calculate phonon dispersion relations +- Compute phonon density of states (DOS) +- Calculate thermodynamic properties (free energy, heat capacity, etc.) +- Perform phonon band structure plotting +- Support various first-principles calculation codes through interfaces + +Phonopy works by: +1. Generating supercells with atomic displacements +2. Running force calculations for these displaced supercells +3. Fitting a force constant matrix from the calculated forces +4. Calculating phonon properties based on the force constants + +## ABACUS-Phonopy Interface + +The ABACUS-Phonopy interface allows ABACUS to be used as the force calculator for Phonopy. This enables users to perform phonon calculations using ABACUS's various basis sets (plane wave and LCAO) and functional choices. + +### Key Features of the Interface + +- **Support for both plane wave (PW) and LCAO basis sets** +- **Compatibility with ABACUS's input file format** +- **Automated supercell generation and force calculation** +- **Seamless integration with Phonopy's workflow** + +## Example + +The `example01` directory contains a simple example demonstrating how to use the ABACUS-Phonopy interface to calculate phonons for aluminum (Al). + +### Example Files + +- **INPUT**: ABACUS input file with calculation parameters +- **KPT**: k-point sampling file +- **STRU**: Crystal structure file for aluminum +- **band.conf**: Phonopy configuration file for band structure calculation +- **setting.conf**: Phonopy setting file +- **Al.PD04.PBE.UPF**: Aluminum pseudopotential file +- **Al_gga_10au_100Ry_3s3p2d.orb**: Aluminum orbital file for LCAO calculations +- **STRU-001**: Example of a displaced supercell generated by Phonopy + +## How to Use the Interface + +### Prerequisites + +1. **Install Phonopy**: Follow the installation instructions on the [Phonopy website](https://phonopy.github.io/phonopy/) +2. **Set up ABACUS**: Ensure ABACUS is compiled and accessible in your PATH +3. **Prepare input files**: Create INPUT, KPT, and STRU files for your system + +### Usage Notes + +- For detailed instructions on using Phonopy with ABACUS, please refer to the [Phonopy documentation](https://phonopy.github.io/phonopy/) +- The interface requires ABACUS to generate FORCE_ABACUS files in the OUT.ABACUS directory +- Phonopy will use these force files to calculate phonon properties + +## Troubleshooting + +- **Force files not found**: Ensure ABACUS is generating FORCE_ABACUS files in the OUT.ABACUS directory +- **Phonopy cannot read ABACUS output**: Check that ABACUS is compiled with the necessary output options +- **Memory issues**: For large supercells, increase the memory allocation for ABACUS +- **Convergence issues**: Ensure the SCF calculation is converged for each displaced supercell + +## References + +- **Phonopy website**: [https://phonopy.github.io/phonopy/](https://phonopy.github.io/phonopy/) +- **Phonopy paper**: T. Togo and I. Tanaka, *Phys. Rev. B* **78**, 134306 (2008) +- **ABACUS documentation**: Refer to the ABACUS user manual for more details on input parameters + +## Notes + +- The ABACUS-Phonopy interface is continuously being improved +- For large systems, consider using parallel calculations to speed up the force calculations +- Always check the convergence of your results with respect to supercell size and k-point sampling +- The example provided is for demonstration purposes; adjust parameters according to your specific system diff --git a/examples/interface_phonopy/Al.PD04.PBE.UPF b/interfaces/Phonopy_interface/example01/Al.PD04.PBE.UPF similarity index 100% rename from examples/interface_phonopy/Al.PD04.PBE.UPF rename to interfaces/Phonopy_interface/example01/Al.PD04.PBE.UPF diff --git a/examples/interface_phonopy/Al_gga_10au_100Ry_3s3p2d.orb b/interfaces/Phonopy_interface/example01/Al_gga_10au_100Ry_3s3p2d.orb similarity index 100% rename from examples/interface_phonopy/Al_gga_10au_100Ry_3s3p2d.orb rename to interfaces/Phonopy_interface/example01/Al_gga_10au_100Ry_3s3p2d.orb diff --git a/examples/interface_phonopy/INPUT b/interfaces/Phonopy_interface/example01/INPUT similarity index 50% rename from examples/interface_phonopy/INPUT rename to interfaces/Phonopy_interface/example01/INPUT index 3cd0d6b270..e57e13988c 100644 --- a/examples/interface_phonopy/INPUT +++ b/interfaces/Phonopy_interface/example01/INPUT @@ -1,30 +1,32 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix ABACUS -calculation scf -symmetry 1 +suffix ABACUS +calculation scf +symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 80 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #kspacing 0.06 ### Abacus will generate/overwrite a KPT file when kspacing is used. #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -pseudo_mesh 1 -pseudo_rcut 10.0 +pseudo_mesh 1 +pseudo_rcut 10.0 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. ### So it is strongly recommended to test whether your result (such as converged SCF energies) is ### converged with respect to the energy cutoff. + + diff --git a/examples/interface_phonopy/KPT b/interfaces/Phonopy_interface/example01/KPT similarity index 100% rename from examples/interface_phonopy/KPT rename to interfaces/Phonopy_interface/example01/KPT diff --git a/examples/interface_phonopy/STRU b/interfaces/Phonopy_interface/example01/STRU similarity index 100% rename from examples/interface_phonopy/STRU rename to interfaces/Phonopy_interface/example01/STRU diff --git a/examples/interface_phonopy/STRU-001 b/interfaces/Phonopy_interface/example01/STRU-001 similarity index 100% rename from examples/interface_phonopy/STRU-001 rename to interfaces/Phonopy_interface/example01/STRU-001 diff --git a/examples/interface_phonopy/band.conf b/interfaces/Phonopy_interface/example01/band.conf similarity index 100% rename from examples/interface_phonopy/band.conf rename to interfaces/Phonopy_interface/example01/band.conf diff --git a/examples/interface_phonopy/setting.conf b/interfaces/Phonopy_interface/example01/setting.conf similarity index 100% rename from examples/interface_phonopy/setting.conf rename to interfaces/Phonopy_interface/example01/setting.conf diff --git a/interfaces/ShengBTE_interface/01_pw/2nd/INPUT b/interfaces/ShengBTE_interface/01_pw/2nd/INPUT new file mode 100644 index 0000000000..fe090df344 --- /dev/null +++ b/interfaces/ShengBTE_interface/01_pw/2nd/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix DIA-50 + +calculation scf +esolver_type ksdft +pseudo_dir ./ +nbands 45 +symmetry 1 +cal_force 1 +cal_stress 1 +kpar 6 + +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-8 +scf_nmax 100 +basis_type pw +ks_solver cg +smearing_method gauss +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 + +stru_file STRU-001 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/relax/lcao_output/KPT b/interfaces/ShengBTE_interface/01_pw/2nd/KPT similarity index 100% rename from examples/relax/lcao_output/KPT rename to interfaces/ShengBTE_interface/01_pw/2nd/KPT diff --git a/examples/interface_ShengBTE/PW/2nd/STRU b/interfaces/ShengBTE_interface/01_pw/2nd/STRU similarity index 100% rename from examples/interface_ShengBTE/PW/2nd/STRU rename to interfaces/ShengBTE_interface/01_pw/2nd/STRU diff --git a/examples/interface_ShengBTE/PW/2nd/Si_ONCV_PBE-1.2.upf b/interfaces/ShengBTE_interface/01_pw/2nd/Si_ONCV_PBE-1.2.upf similarity index 100% rename from examples/interface_ShengBTE/PW/2nd/Si_ONCV_PBE-1.2.upf rename to interfaces/ShengBTE_interface/01_pw/2nd/Si_ONCV_PBE-1.2.upf diff --git a/examples/interface_ShengBTE/LCAO/2nd/au2si.py b/interfaces/ShengBTE_interface/01_pw/2nd/au2si.py similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/au2si.py rename to interfaces/ShengBTE_interface/01_pw/2nd/au2si.py diff --git a/examples/interface_ShengBTE/LCAO/2nd/band.conf b/interfaces/ShengBTE_interface/01_pw/2nd/band.conf similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/band.conf rename to interfaces/ShengBTE_interface/01_pw/2nd/band.conf diff --git a/examples/interface_ShengBTE/LCAO/2nd/setting.conf b/interfaces/ShengBTE_interface/01_pw/2nd/setting.conf similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/setting.conf rename to interfaces/ShengBTE_interface/01_pw/2nd/setting.conf diff --git a/examples/interface_ShengBTE/PW/3rd/POSCAR b/interfaces/ShengBTE_interface/01_pw/3rd/POSCAR similarity index 100% rename from examples/interface_ShengBTE/PW/3rd/POSCAR rename to interfaces/ShengBTE_interface/01_pw/3rd/POSCAR diff --git a/examples/interface_ShengBTE/PW/3rd/Si_ONCV_PBE-1.2.upf b/interfaces/ShengBTE_interface/01_pw/3rd/Si_ONCV_PBE-1.2.upf similarity index 100% rename from examples/interface_ShengBTE/PW/3rd/Si_ONCV_PBE-1.2.upf rename to interfaces/ShengBTE_interface/01_pw/3rd/Si_ONCV_PBE-1.2.upf diff --git a/examples/interface_ShengBTE/LCAO/3rd/aba2vasp.py b/interfaces/ShengBTE_interface/01_pw/3rd/aba2vasp.py similarity index 100% rename from examples/interface_ShengBTE/LCAO/3rd/aba2vasp.py rename to interfaces/ShengBTE_interface/01_pw/3rd/aba2vasp.py diff --git a/examples/interface_ShengBTE/PW/3rd/pos2stru.py b/interfaces/ShengBTE_interface/01_pw/3rd/pos2stru.py similarity index 100% rename from examples/interface_ShengBTE/PW/3rd/pos2stru.py rename to interfaces/ShengBTE_interface/01_pw/3rd/pos2stru.py diff --git a/examples/interface_ShengBTE/PW/3rd/run_stru.sh b/interfaces/ShengBTE_interface/01_pw/3rd/run_stru.sh similarity index 100% rename from examples/interface_ShengBTE/PW/3rd/run_stru.sh rename to interfaces/ShengBTE_interface/01_pw/3rd/run_stru.sh diff --git a/examples/interface_ShengBTE/PW/shengbte/CONTROL b/interfaces/ShengBTE_interface/01_pw/shengbte/CONTROL similarity index 100% rename from examples/interface_ShengBTE/PW/shengbte/CONTROL rename to interfaces/ShengBTE_interface/01_pw/shengbte/CONTROL diff --git a/examples/interface_ShengBTE/PW/shengbte/FORCE_CONSTANTS_2ND b/interfaces/ShengBTE_interface/01_pw/shengbte/FORCE_CONSTANTS_2ND similarity index 100% rename from examples/interface_ShengBTE/PW/shengbte/FORCE_CONSTANTS_2ND rename to interfaces/ShengBTE_interface/01_pw/shengbte/FORCE_CONSTANTS_2ND diff --git a/examples/interface_ShengBTE/PW/shengbte/FORCE_CONSTANTS_3RD b/interfaces/ShengBTE_interface/01_pw/shengbte/FORCE_CONSTANTS_3RD similarity index 100% rename from examples/interface_ShengBTE/PW/shengbte/FORCE_CONSTANTS_3RD rename to interfaces/ShengBTE_interface/01_pw/shengbte/FORCE_CONSTANTS_3RD diff --git a/examples/interface_ShengBTE/PW/shengbte/Ref/BTE.KappaTensorVsT_CONV b/interfaces/ShengBTE_interface/01_pw/shengbte/Ref/BTE.KappaTensorVsT_CONV similarity index 100% rename from examples/interface_ShengBTE/PW/shengbte/Ref/BTE.KappaTensorVsT_CONV rename to interfaces/ShengBTE_interface/01_pw/shengbte/Ref/BTE.KappaTensorVsT_CONV diff --git a/interfaces/ShengBTE_interface/02_lcao/2nd/INPUT b/interfaces/ShengBTE_interface/02_lcao/2nd/INPUT new file mode 100644 index 0000000000..1666687baf --- /dev/null +++ b/interfaces/ShengBTE_interface/02_lcao/2nd/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix DIA-50 + +calculation scf +esolver_type ksdft +pseudo_dir ./ +orbital_dir ./ +nbands 45 +symmetry 1 +cal_force 1 +cal_stress 1 + +#Parameters (Accuracy) +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_thr 1e-6 +scf_nmax 100 +basis_type lcao +ks_solver genelpa +gamma_only 0 +smearing_method gauss +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 + +stru_file STRU-001 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/interface_ShengBTE/LCAO/2nd/KPT b/interfaces/ShengBTE_interface/02_lcao/2nd/KPT similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/KPT rename to interfaces/ShengBTE_interface/02_lcao/2nd/KPT diff --git a/examples/interface_ShengBTE/LCAO/2nd/STRU b/interfaces/ShengBTE_interface/02_lcao/2nd/STRU similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/STRU rename to interfaces/ShengBTE_interface/02_lcao/2nd/STRU diff --git a/examples/interface_ShengBTE/LCAO/2nd/Si_ONCV_PBE-1.0.upf b/interfaces/ShengBTE_interface/02_lcao/2nd/Si_ONCV_PBE-1.0.upf similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/Si_ONCV_PBE-1.0.upf rename to interfaces/ShengBTE_interface/02_lcao/2nd/Si_ONCV_PBE-1.0.upf diff --git a/examples/interface_ShengBTE/LCAO/2nd/Si_gga_7au_100Ry_2s2p1d.orb b/interfaces/ShengBTE_interface/02_lcao/2nd/Si_gga_7au_100Ry_2s2p1d.orb similarity index 100% rename from examples/interface_ShengBTE/LCAO/2nd/Si_gga_7au_100Ry_2s2p1d.orb rename to interfaces/ShengBTE_interface/02_lcao/2nd/Si_gga_7au_100Ry_2s2p1d.orb diff --git a/examples/interface_ShengBTE/PW/2nd/au2si.py b/interfaces/ShengBTE_interface/02_lcao/2nd/au2si.py similarity index 100% rename from examples/interface_ShengBTE/PW/2nd/au2si.py rename to interfaces/ShengBTE_interface/02_lcao/2nd/au2si.py diff --git a/examples/interface_ShengBTE/PW/2nd/band.conf b/interfaces/ShengBTE_interface/02_lcao/2nd/band.conf similarity index 100% rename from examples/interface_ShengBTE/PW/2nd/band.conf rename to interfaces/ShengBTE_interface/02_lcao/2nd/band.conf diff --git a/examples/interface_ShengBTE/PW/2nd/setting.conf b/interfaces/ShengBTE_interface/02_lcao/2nd/setting.conf similarity index 100% rename from examples/interface_ShengBTE/PW/2nd/setting.conf rename to interfaces/ShengBTE_interface/02_lcao/2nd/setting.conf diff --git a/examples/interface_ShengBTE/LCAO/3rd/POSCAR b/interfaces/ShengBTE_interface/02_lcao/3rd/POSCAR similarity index 100% rename from examples/interface_ShengBTE/LCAO/3rd/POSCAR rename to interfaces/ShengBTE_interface/02_lcao/3rd/POSCAR diff --git a/examples/interface_ShengBTE/LCAO/3rd/Si_ONCV_PBE-1.0.upf b/interfaces/ShengBTE_interface/02_lcao/3rd/Si_ONCV_PBE-1.0.upf similarity index 100% rename from examples/interface_ShengBTE/LCAO/3rd/Si_ONCV_PBE-1.0.upf rename to interfaces/ShengBTE_interface/02_lcao/3rd/Si_ONCV_PBE-1.0.upf diff --git a/examples/interface_ShengBTE/LCAO/3rd/Si_gga_7au_100Ry_2s2p1d.orb b/interfaces/ShengBTE_interface/02_lcao/3rd/Si_gga_7au_100Ry_2s2p1d.orb similarity index 100% rename from examples/interface_ShengBTE/LCAO/3rd/Si_gga_7au_100Ry_2s2p1d.orb rename to interfaces/ShengBTE_interface/02_lcao/3rd/Si_gga_7au_100Ry_2s2p1d.orb diff --git a/examples/interface_ShengBTE/PW/3rd/aba2vasp.py b/interfaces/ShengBTE_interface/02_lcao/3rd/aba2vasp.py similarity index 100% rename from examples/interface_ShengBTE/PW/3rd/aba2vasp.py rename to interfaces/ShengBTE_interface/02_lcao/3rd/aba2vasp.py diff --git a/examples/interface_ShengBTE/LCAO/3rd/pos2stru.py b/interfaces/ShengBTE_interface/02_lcao/3rd/pos2stru.py similarity index 100% rename from examples/interface_ShengBTE/LCAO/3rd/pos2stru.py rename to interfaces/ShengBTE_interface/02_lcao/3rd/pos2stru.py diff --git a/examples/interface_ShengBTE/LCAO/3rd/run_stru.sh b/interfaces/ShengBTE_interface/02_lcao/3rd/run_stru.sh similarity index 100% rename from examples/interface_ShengBTE/LCAO/3rd/run_stru.sh rename to interfaces/ShengBTE_interface/02_lcao/3rd/run_stru.sh diff --git a/examples/interface_ShengBTE/LCAO/shengbte/CONTROL b/interfaces/ShengBTE_interface/02_lcao/shengbte/CONTROL similarity index 100% rename from examples/interface_ShengBTE/LCAO/shengbte/CONTROL rename to interfaces/ShengBTE_interface/02_lcao/shengbte/CONTROL diff --git a/examples/interface_ShengBTE/LCAO/shengbte/FORCE_CONSTANTS_2ND b/interfaces/ShengBTE_interface/02_lcao/shengbte/FORCE_CONSTANTS_2ND similarity index 100% rename from examples/interface_ShengBTE/LCAO/shengbte/FORCE_CONSTANTS_2ND rename to interfaces/ShengBTE_interface/02_lcao/shengbte/FORCE_CONSTANTS_2ND diff --git a/examples/interface_ShengBTE/LCAO/shengbte/FORCE_CONSTANTS_3RD b/interfaces/ShengBTE_interface/02_lcao/shengbte/FORCE_CONSTANTS_3RD similarity index 100% rename from examples/interface_ShengBTE/LCAO/shengbte/FORCE_CONSTANTS_3RD rename to interfaces/ShengBTE_interface/02_lcao/shengbte/FORCE_CONSTANTS_3RD diff --git a/examples/interface_ShengBTE/LCAO/shengbte/Ref/BTE.KappaTensorVsT_CONV b/interfaces/ShengBTE_interface/02_lcao/shengbte/Ref/BTE.KappaTensorVsT_CONV similarity index 100% rename from examples/interface_ShengBTE/LCAO/shengbte/Ref/BTE.KappaTensorVsT_CONV rename to interfaces/ShengBTE_interface/02_lcao/shengbte/Ref/BTE.KappaTensorVsT_CONV diff --git a/interfaces/ShengBTE_interface/README.md b/interfaces/ShengBTE_interface/README.md new file mode 100644 index 0000000000..4f2a1cb519 --- /dev/null +++ b/interfaces/ShengBTE_interface/README.md @@ -0,0 +1,99 @@ +# ShengBTE Interface + +This directory contains the interface between ABACUS and ShengBTE, an open-source code for calculating lattice thermal conductivity using the Boltzmann Transport Equation (BTE). + +## What is ShengBTE? + +ShengBTE is an open-source code that calculates lattice thermal conductivity from first principles using the Boltzmann Transport Equation (BTE). It is designed to: + +- Calculate lattice thermal conductivity +- Compute phonon dispersion relations +- Calculate phonon-phonon scattering rates +- Analyze thermal transport properties +- Support various first-principles calculation codes through interfaces + +ShengBTE is particularly useful for: +- Studying thermal transport in materials +- Designing materials with specific thermal properties +- Understanding phonon scattering mechanisms +- Predicting thermal conductivity of new materials + +## ABACUS-ShengBTE Interface + +The ABACUS-ShengBTE interface allows ABACUS to generate the necessary files for ShengBTE, including: + +- Second-order interatomic force constants (IFCs) +- Third-order interatomic force constants (IFCs) +- Phonon dispersion relations +- Crystal structure information + +### Key Features of the Interface + +- **Support for both plane wave (PW) and LCAO basis sets** +- **Compatibility with ShengBTE's input file format** +- **Automated generation of force constants** +- **Seamless integration with ShengBTE's workflow** + +## Examples + +This directory contains two examples demonstrating different use cases of the ABACUS-ShengBTE interface: + +### 1. 01_pw +- **System**: Silicon (Si) +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates ShengBTE calculation using plane wave basis set +- **Input Files**: + - ABACUS input files for force constant calculations + - ShengBTE input files + - Scripts for running the calculation + +### 2. 02_lcao +- **System**: Silicon (Si) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates ShengBTE calculation using LCAO basis set +- **Input Files**: + - ABACUS input files for force constant calculations + - ShengBTE input files + - Scripts for running the calculation + +## How to Use the Interface + +### Prerequisites + +1. **Install ShengBTE**: Follow the installation instructions on the [ShengBTE website](https://shengbte.org/) +2. **Set up ABACUS**: Ensure ABACUS is compiled with ShengBTE support +3. **Prepare input files**: Create ABACUS input files and ShengBTE input files + +### Basic Workflow + +1. **Run ABACUS calculations to generate force constants**: + - Calculate second-order force constants + - Calculate third-order force constants + - This will generate files containing the force constant information + +2. **Prepare ShengBTE input files**: + - Create `control.f90` file with calculation parameters + - Create `structure.f90` file with crystal structure information + - Create `BTE.out` file with initial conditions + +3. **Run ShengBTE**: + - Use the force constants from ABACUS as input + - This will calculate the lattice thermal conductivity + +### Important Notes + +- The accuracy of the thermal conductivity calculation depends on the quality of the force constants +- Ensure that the supercell size is sufficient for accurate force constant calculation +- Convergence tests should be performed for supercell size and k-point sampling + +## Troubleshooting + +- **Force constants not found**: Ensure ABACUS is generating the necessary force constant files +- **ShengBTE cannot read ABACUS output**: Check that the force constant files are in the correct format +- **Convergence issues**: Ensure the force constant calculations are properly converged + +## References + +- **ShengBTE website**: [https://shengbte.org/](https://shengbte.org/) +- **ShengBTE paper**: L. Cheng et al., *Phys. Rev. B* **84**, 214301 (2011) +- **ABACUS documentation**: Refer to the ABACUS user manual for more details on input parameters diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf b/interfaces/Wannier90_interface/01_lcao/INPUT-nscf similarity index 94% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf rename to interfaces/Wannier90_interface/01_lcao/INPUT-nscf index 1f6695baa4..fd7e65714b 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf +++ b/interfaces/Wannier90_interface/01_lcao/INPUT-nscf @@ -2,7 +2,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 ecutwfc 50 nbands 12 calculation nscf diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf b/interfaces/Wannier90_interface/01_lcao/INPUT-scf similarity index 90% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf rename to interfaces/Wannier90_interface/01_lcao/INPUT-scf index 89c777e981..481e8d9e3d 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf +++ b/interfaces/Wannier90_interface/01_lcao/INPUT-scf @@ -2,7 +2,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 ecutwfc 50 calculation scf scf_thr 1e-13 diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/KPT-nscf b/interfaces/Wannier90_interface/01_lcao/KPT-nscf similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/KPT-nscf rename to interfaces/Wannier90_interface/01_lcao/KPT-nscf diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/KPT-scf b/interfaces/Wannier90_interface/01_lcao/KPT-scf similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/KPT-scf rename to interfaces/Wannier90_interface/01_lcao/KPT-scf diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/STRU b/interfaces/Wannier90_interface/01_lcao/STRU similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/STRU rename to interfaces/Wannier90_interface/01_lcao/STRU diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.nnkp b/interfaces/Wannier90_interface/01_lcao/diamond.nnkp similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.nnkp rename to interfaces/Wannier90_interface/01_lcao/diamond.nnkp diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win b/interfaces/Wannier90_interface/01_lcao/diamond.win similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win rename to interfaces/Wannier90_interface/01_lcao/diamond.win diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf b/interfaces/Wannier90_interface/02_pw/INPUT-nscf similarity index 94% rename from examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf rename to interfaces/Wannier90_interface/02_pw/INPUT-nscf index aa967f1344..28f8557af4 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf +++ b/interfaces/Wannier90_interface/02_pw/INPUT-nscf @@ -2,7 +2,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 ecutwfc 50 nbands 4 smearing_method fixed diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-scf b/interfaces/Wannier90_interface/02_pw/INPUT-scf similarity index 89% rename from examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-scf rename to interfaces/Wannier90_interface/02_pw/INPUT-scf index 714b8e4278..622cc50113 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-scf +++ b/interfaces/Wannier90_interface/02_pw/INPUT-scf @@ -2,7 +2,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 ecutwfc 50 calculation scf scf_thr 1e-13 diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-nscf b/interfaces/Wannier90_interface/02_pw/KPT-nscf similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-nscf rename to interfaces/Wannier90_interface/02_pw/KPT-nscf diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-scf b/interfaces/Wannier90_interface/02_pw/KPT-scf similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT-scf rename to interfaces/Wannier90_interface/02_pw/KPT-scf diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/STRU b/interfaces/Wannier90_interface/02_pw/STRU similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_pw/STRU rename to interfaces/Wannier90_interface/02_pw/STRU diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.nnkp b/interfaces/Wannier90_interface/02_pw/diamond.nnkp similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_pw/diamond.nnkp rename to interfaces/Wannier90_interface/02_pw/diamond.nnkp diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win b/interfaces/Wannier90_interface/02_pw/diamond.win similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win rename to interfaces/Wannier90_interface/02_pw/diamond.win diff --git a/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT b/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT new file mode 100644 index 0000000000..0ee55db4af --- /dev/null +++ b/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT @@ -0,0 +1,24 @@ +INPUT_PARAMETERS + +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +nbands 12 +calculation nscf +scf_nmax 50 +pw_diag_thr 1.0e-12 +scf_thr 1.0e-15 +init_chg file +symmetry 0 +towannier90 1 +wannier_method 1 +nnkpfile diamond.nnkp +basis_type lcao + + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. + + diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf b/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-nscf similarity index 94% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf rename to interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-nscf index 200622c69b..5d18975b19 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf +++ b/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-nscf @@ -2,7 +2,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 ecutwfc 50 nbands 12 calculation nscf diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf b/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-scf similarity index 91% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf rename to interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-scf index 50eb2f10c0..7f83c0b4d5 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf +++ b/interfaces/Wannier90_interface/03_lcao_in_pw/INPUT-scf @@ -2,7 +2,6 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -ntype 1 ecutwfc 50 calculation scf scf_thr 1e-13 diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT b/interfaces/Wannier90_interface/03_lcao_in_pw/KPT similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/KPT rename to interfaces/Wannier90_interface/03_lcao_in_pw/KPT diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/KPT-nscf b/interfaces/Wannier90_interface/03_lcao_in_pw/KPT-nscf similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_pw/KPT-nscf rename to interfaces/Wannier90_interface/03_lcao_in_pw/KPT-nscf diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/KPT-scf b/interfaces/Wannier90_interface/03_lcao_in_pw/KPT-scf similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_pw/KPT-scf rename to interfaces/Wannier90_interface/03_lcao_in_pw/KPT-scf diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/STRU b/interfaces/Wannier90_interface/03_lcao_in_pw/STRU similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/STRU rename to interfaces/Wannier90_interface/03_lcao_in_pw/STRU diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.nnkp b/interfaces/Wannier90_interface/03_lcao_in_pw/diamond.nnkp similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.nnkp rename to interfaces/Wannier90_interface/03_lcao_in_pw/diamond.nnkp diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win b/interfaces/Wannier90_interface/03_lcao_in_pw/diamond.win similarity index 100% rename from examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win rename to interfaces/Wannier90_interface/03_lcao_in_pw/diamond.win diff --git a/interfaces/Wannier90_interface/README.md b/interfaces/Wannier90_interface/README.md new file mode 100644 index 0000000000..d959c333ec --- /dev/null +++ b/interfaces/Wannier90_interface/README.md @@ -0,0 +1,116 @@ +# Wannier90 Interface + +This directory contains the interface between ABACUS and Wannier90, an open-source code for generating maximally localized Wannier functions (MLWFs) and using them for various electronic structure calculations. + +## What is Wannier90? + +Wannier90 is an open-source code that calculates maximally localized Wannier functions (MLWFs) from first-principles calculations. It is designed to: + +- Generate maximally localized Wannier functions +- Calculate band structures and density of states +- Compute Berry phases and orbital magnetization +- Provide a basis for tight-binding models +- Support various first-principles calculation codes through interfaces + +Wannier functions are particularly useful for: +- Electronic structure calculations +- Transport properties +- Spectroscopy calculations +- Model Hamiltonian construction + +## ABACUS-Wannier90 Interface + +The ABACUS-Wannier90 interface allows ABACUS to generate the necessary files for Wannier90, including: + +- `*.amn` files: Overlap matrix between Bloch functions and Wannier functions +- `*.mmn` files: Overlap matrix between Bloch functions at neighboring k-points +- `UNK*` files: Bloch wavefunctions + +### Key Features of the Interface + +- **Support for both plane wave (PW) and LCAO basis sets** +- **Compatibility with Wannier90's input file format** +- **Automated generation of Wannier90 input files** +- **Seamless integration with Wannier90's workflow** + +## Examples + +This directory contains three examples demonstrating different use cases of the ABACUS-Wannier90 interface: + +### 1. 01_lcao +- **System**: Diamond (C) +- **Basis**: LCAO (Linear Combination of Atomic Orbitals) +- **Purpose**: Demonstrates Wannier90 calculation using LCAO basis set +- **Input Files**: + - `INPUT-scf`: ABACUS input file for SCF calculation + - `INPUT-nscf`: ABACUS input file for NSCF calculation + - `KPT-scf`: k-point sampling file for SCF calculation + - `KPT-nscf`: k-point sampling file for NSCF calculation + - `STRU`: Crystal structure file for diamond + - `diamond.win`: Wannier90 input file + - `diamond.nnkp`: Wannier90 preprocessing file + +### 2. 02_pw +- **System**: Diamond (C) +- **Basis**: Plane wave (PW) +- **Purpose**: Demonstrates Wannier90 calculation using plane wave basis set +- **Input Files**: Similar to 01_lcao, but configured for plane wave basis + +### 3. 03_lcao_in_pw +- **System**: Diamond (C) +- **Basis**: LCAO in plane wave mode +- **Purpose**: Demonstrates Wannier90 calculation using LCAO basis set in plane wave mode +- **Input Files**: Similar to 01_lcao, but configured for LCAO in plane wave mode + +## How to Use the Interface + +### Prerequisites + +1. **Install Wannier90**: Follow the installation instructions on the [Wannier90 website](http://www.wannier.org/) +2. **Set up ABACUS**: Ensure ABACUS is compiled with Wannier90 support +3. **Prepare input files**: Create ABACUS input files and Wannier90 input files + +### Basic Workflow + +1. **Prepare Wannier90 input file** (`diamond.win`) +2. **Run Wannier90 preprocessing**: + ```bash + wannier90 -pp diamond.win + ``` + This will generate `diamond.nnkp` file + +3. **Run ABACUS SCF calculation**: + - No need for `diamond.nnkp` file in this step + - This will generate the converged charge density + +4. **Run ABACUS NSCF calculation**: + - Include `diamond.nnkp` file in the calculation directory + - Use a k-point grid similar to what's defined in `diamond.win` + - This will generate `diamond.amn`, `diamond.mmn`, and `UNK*` files in the OUT.* directory + +5. **Run Wannier90**: + - Copy `diamond.amn`, `diamond.mmn`, and `UNK*` files to the Wannier90 directory + - Ensure `wvfn_formatted = .true.` is set in `diamond.win` + - Run: + ```bash + wannier90 diamond.win + ``` + - This will generate the maximally localized Wannier functions + +### Important Notes + +- The k-point grid in the ABACUS NSCF calculation must match the one in the Wannier90 input file +- Set `wvfn_formatted = .true.` in the Wannier90 input file to ensure compatibility with ABACUS output +- For LCAO calculations, ensure that the orbital basis set is appropriate for the Wannier functions you want to generate + +## Troubleshooting + +- **Files not found**: Ensure ABACUS is generating `*.amn`, `*.mmn`, and `UNK*` files in the OUT.* directory +- **Wannier90 cannot read ABACUS output**: Check that `wvfn_formatted = .true.` is set in the Wannier90 input file +- **Convergence issues**: Ensure the SCF and NSCF calculations are properly converged + +## References + +- **Wannier90 website**: [http://www.wannier.org/](http://www.wannier.org/) +- **Wannier90 paper**: A. A. Mostofi et al., *Comput. Phys. Commun.* **185**, 2309 (2014) +- **ABACUS documentation**: Refer to the ABACUS user manual for more details on input parameters