Update examples and interfaces directories

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.
+
+

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.
+
+

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.
+
+

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.
+
+

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.
+
+

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.
+
+

examples/02_scf/lcao_Cu/STRU → 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 

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.
+
+

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.
+
+

examples/35_pexsi/scf_Si64/KPT → 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

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.
+
+