From 906f4f2cb7a6d303a814114f03fbfcd46924ff49 Mon Sep 17 00:00:00 2001 From: jie_bao Date: Sun, 10 Nov 2024 11:30:39 +0800 Subject: [PATCH 1/8] fixing sigma value in input files and adding comments to ecutwfc keyword --- examples/bravais_lattice/fcc_SiO2/INPUT | 7 ++++++- examples/bravais_lattice/hexagonal_MoS2/INPUT | 7 ++++++- examples/bravais_lattice/so_SnTe/INPUT | 7 ++++++- examples/bsse/water/INPUT | 9 +++++++-- examples/charge_density/lcao_nspin1_Si2/INPUT | 7 ++++++- examples/charge_density/pw_nspin1_Al/INPUT | 9 +++++++-- examples/charge_density/pw_nspin2_Fe/INPUT | 7 ++++++- examples/compensating_charge/Pt-slab/INPUT | 9 +++++++-- examples/deepks/lcao_CsPbI3/INPUT | 11 ++++++++--- examples/deepks/lcao_H2O/INPUT | 7 ++++++- examples/deepks/pw_H2O/INPUT | 9 +++++++-- examples/deepks/pw_H2O/KPT | 3 +++ examples/density_matrix/lcao_nspin1_Si2/INPUT | 7 ++++++- examples/dft_plus_u/NiO/INPUT | 7 ++++++- examples/dft_plus_u/NiO/KPT | 3 +++ examples/electric_field/Pt-slab/INPUT | 9 +++++++-- examples/electrostatic_potential/lcao_Si/INPUT | 9 +++++++-- examples/fixed_occupations/INPUT | 9 +++++++-- examples/force/pw_Si2/INPUT | 7 ++++++- examples/force/pw_Si2/KPT | 3 +++ examples/gpu/si16_lcao/INPUT | 11 ++++++++--- examples/gpu/si16_lcao/KPT | 3 +++ examples/gpu/si16_pw/INPUT | 9 +++++++-- examples/gpu/si16_pw/KPT | 3 +++ examples/hefei-namd/INPUT | 9 +++++++-- examples/hse/lcao_Si2/INPUT | 7 ++++++- examples/hse/lcao_Si2/KPT | 3 +++ examples/implicit_solvation_model/Pt-slab/INPUT | 9 +++++++-- examples/interface_ShengBTE/LCAO/2nd/INPUT | 9 +++++++-- examples/interface_ShengBTE/LCAO/2nd/KPT | 3 +++ examples/interface_ShengBTE/PW/2nd/INPUT | 9 +++++++-- examples/interface_dpgen/autotest/INPUT | 11 ++++++++--- examples/interface_dpgen/init_and_run/INPUT | 9 +++++++-- examples/interface_phonopy/INPUT | 11 ++++++++--- examples/interface_phonopy/KPT | 3 +++ .../ABACUS_towannier90_lcao_in_pw/INPUT | 7 ++++++- examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT | 9 +++++++-- examples/lr-tddft/lcao_H2O/INPUT | 10 +++++++--- examples/lr-tddft/lcao_Si2/INPUT | 7 ++++++- examples/matrix_hs/out_hs2_multik/INPUT | 9 +++++++-- examples/matrix_hs/out_hs_gammaonly/INPUT | 11 ++++++++--- examples/matrix_hs/out_hs_multik/INPUT | 9 +++++++-- examples/matrix_hs/out_s_multik/INPUT | 9 +++++++-- examples/mulliken/lcao_Si2/INPUT | 7 ++++++- examples/noncollinear/BCC_Fe_NC_ground_state/INPUT | 7 ++++++- examples/noncollinear/BCC_Fe_NC_ground_state/KPT | 3 +++ examples/pexsi/md_Si8/INPUT | 9 +++++++-- examples/pexsi/scf_Si64/INPUT | 10 +++++++--- examples/pexsi/scf_Si64/KPT | 3 +++ examples/pexsi/scf_spin_Fe2/INPUT | 9 +++++++-- examples/relax/lcao_gammaonly_Si2/INPUT | 9 +++++++-- examples/relax/pw_al/INPUT | 11 ++++++++--- examples/scf/lcao_Cu/INPUT | 7 ++++++- examples/scf/lcao_Cu/KPT | 3 +++ examples/scf/lcao_Si2/INPUT | 7 ++++++- examples/scf/lcao_ZnO/INPUT | 7 ++++++- examples/scf/lcao_ZnO/KPT | 3 +++ examples/scf/pw_Si2/INPUT | 7 ++++++- examples/scf/pw_Si2/KPT | 3 +++ examples/spin_polarized/AFM/INPUT | 7 ++++++- examples/spin_polarized/AFM/KPT | 3 +++ examples/spin_polarized/ATOM/INPUT | 11 ++++++++--- examples/spin_polarized/ATOM/KPT | 3 +++ examples/spin_polarized/FM/INPUT | 7 ++++++- examples/spin_polarized/FM/KPT | 3 +++ examples/stochastic/pw_Si2/INPUT | 7 ++++++- examples/stochastic/pw_md_Al/INPUT | 7 ++++++- examples/stress/pw_Si2/INPUT | 7 ++++++- examples/stress/pw_Si2/KPT | 3 +++ examples/tddft/Absoption_spectrum/H2_length/INPUT | 7 ++++++- examples/tddft/Absoption_spectrum/H2_length/KPT | 3 +++ examples/tddft/Absoption_spectrum/H2_velocity/INPUT | 7 ++++++- examples/tddft/Absoption_spectrum/H2_velocity/KPT | 3 +++ examples/ultrasoft/bcc_Fe/INPUT | 7 ++++++- .../a-Si2_diamond/lcao-basis/00-Fit/INPUT | 7 ++++++- .../a-Si2_diamond/lcao-basis/01-10.21a0/INPUT | 7 ++++++- .../a-Si2_diamond/lcao-basis/02-10.00a0/INPUT | 7 ++++++- .../a-Si2_diamond/lcao-basis/03-10.40a0/INPUT | 7 ++++++- .../lcao-basis/04-10.21a0-0.01atom1/INPUT | 7 ++++++- .../a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT | 7 ++++++- .../a-Si2_diamond/pw-basis/00-Fit/INPUT | 7 ++++++- .../a-Si2_diamond/pw-basis/01-10.21a0/INPUT | 7 ++++++- .../a-Si2_diamond/pw-basis/02-10.00a0/INPUT | 7 ++++++- .../a-Si2_diamond/pw-basis/03-10.40a0/INPUT | 7 ++++++- .../a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/INPUT | 7 ++++++- .../a-Si2_diamond/pw-basis/05-10.21a0-0.51a/INPUT | 7 ++++++- .../b-Al_PrimCell/lcao-basis/INPUT | 7 ++++++- .../b-Al_PrimCell/pw-basis/INPUT | 7 ++++++- .../vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/KPT | 3 +++ .../vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT | 7 ++++++- examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/KPT | 3 +++ examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT | 7 ++++++- examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/KPT | 3 +++ examples/wfc/lcao_scf_Si2/INPUT | 7 ++++++- examples/wfc/pw_scf_Al/INPUT | 9 +++++++-- 95 files changed, 541 insertions(+), 112 deletions(-) diff --git a/examples/bravais_lattice/fcc_SiO2/INPUT b/examples/bravais_lattice/fcc_SiO2/INPUT index f7c073da01..5d6f02b81d 100644 --- a/examples/bravais_lattice/fcc_SiO2/INPUT +++ b/examples/bravais_lattice/fcc_SiO2/INPUT @@ -3,8 +3,13 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB calculation scf #Parameters (Accuracy) -ecutwfc 50 +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/bravais_lattice/hexagonal_MoS2/INPUT b/examples/bravais_lattice/hexagonal_MoS2/INPUT index 33b55e5b24..39a2b6670a 100644 --- a/examples/bravais_lattice/hexagonal_MoS2/INPUT +++ b/examples/bravais_lattice/hexagonal_MoS2/INPUT @@ -3,9 +3,14 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB calculation scf #Parameters (Accuracy) -ecutwfc 50 +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/bravais_lattice/so_SnTe/INPUT b/examples/bravais_lattice/so_SnTe/INPUT index 2c02055936..a50cd7c4d0 100644 --- a/examples/bravais_lattice/so_SnTe/INPUT +++ b/examples/bravais_lattice/so_SnTe/INPUT @@ -1,8 +1,13 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB calculation scf -ecutwfc 50 +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/bsse/water/INPUT b/examples/bsse/water/INPUT index 48cb6355e5..26def182e5 100644 --- a/examples/bsse/water/INPUT +++ b/examples/bsse/water/INPUT @@ -3,12 +3,17 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 50 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss smearing_sigma 0.02 + + +### [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/charge_density/lcao_nspin1_Si2/INPUT b/examples/charge_density/lcao_nspin1_Si2/INPUT index df38d0cf28..e00ccae3cf 100644 --- a/examples/charge_density/lcao_nspin1_Si2/INPUT +++ b/examples/charge_density/lcao_nspin1_Si2/INPUT @@ -8,8 +8,13 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 50 +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/charge_density/pw_nspin1_Al/INPUT b/examples/charge_density/pw_nspin1_Al/INPUT index 7937879f83..dcdda2e324 100644 --- a/examples/charge_density/pw_nspin1_Al/INPUT +++ b/examples/charge_density/pw_nspin1_Al/INPUT @@ -5,10 +5,15 @@ calculation scf symmetry 0 #Parameters (Methos) basis_type pw -ecutwfc 50 +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 +smearing_sigma 0.015 #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/charge_density/pw_nspin2_Fe/INPUT b/examples/charge_density/pw_nspin2_Fe/INPUT index 9f085fa8e3..d79e89979e 100644 --- a/examples/charge_density/pw_nspin2_Fe/INPUT +++ b/examples/charge_density/pw_nspin2_Fe/INPUT @@ -4,7 +4,7 @@ symmetry 1 calculation scf nspin 2 -ecutwfc 50 +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 @@ -18,3 +18,8 @@ smearing_sigma 0.07 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/compensating_charge/Pt-slab/INPUT b/examples/compensating_charge/Pt-slab/INPUT index 913c384fd3..ca09c59de1 100644 --- a/examples/compensating_charge/Pt-slab/INPUT +++ b/examples/compensating_charge/Pt-slab/INPUT @@ -4,11 +4,11 @@ dft_functional pbe symmetry 0 cal_force 1 calculation scf -ecutwfc 60 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss smearing_sigma 0.02 mixing_type broyden @@ -22,3 +22,8 @@ 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/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT index b89be68bc5..7c52168c10 100644 --- a/examples/deepks/lcao_CsPbI3/INPUT +++ b/examples/deepks/lcao_CsPbI3/INPUT @@ -7,17 +7,17 @@ calculation scf symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 +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 +kspacing 0.1 ### Abacus will generate KPT file when kspacing is used. #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.0015 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -30,3 +30,8 @@ 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/deepks/lcao_H2O/INPUT b/examples/deepks/lcao_H2O/INPUT index 99ebfa114e..4d766ad45d 100644 --- a/examples/deepks/lcao_H2O/INPUT +++ b/examples/deepks/lcao_H2O/INPUT @@ -8,7 +8,7 @@ nbands 16 symmetry 0 #Parameters (2.Iteration) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 5 @@ -31,3 +31,8 @@ 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/deepks/pw_H2O/INPUT b/examples/deepks/pw_H2O/INPUT index 2b66703b4a..0adf02ebd6 100644 --- a/examples/deepks/pw_H2O/INPUT +++ b/examples/deepks/pw_H2O/INPUT @@ -8,13 +8,13 @@ nbands 6 symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (4.Smearing) smearing_method gaussian @@ -29,3 +29,8 @@ 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/deepks/pw_H2O/KPT b/examples/deepks/pw_H2O/KPT index c289c0158a..e583e6e418 100644 --- a/examples/deepks/pw_H2O/KPT +++ b/examples/deepks/pw_H2O/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 1 1 1 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/density_matrix/lcao_nspin1_Si2/INPUT b/examples/density_matrix/lcao_nspin1_Si2/INPUT index 292d61b70f..0e0cf86d34 100644 --- a/examples/density_matrix/lcao_nspin1_Si2/INPUT +++ b/examples/density_matrix/lcao_nspin1_Si2/INPUT @@ -8,9 +8,14 @@ nbands 16 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 50 +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_dm 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/dft_plus_u/NiO/INPUT b/examples/dft_plus_u/NiO/INPUT index eade71e796..045161167a 100644 --- a/examples/dft_plus_u/NiO/INPUT +++ b/examples/dft_plus_u/NiO/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation scf -ecutwfc 100 +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-6 scf_nmax 200 @@ -31,3 +31,8 @@ hubbard_u 5.0 5.0 0.0 out_bandgap 1 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/dft_plus_u/NiO/KPT b/examples/dft_plus_u/NiO/KPT index 985ee62c1e..57ec9984f5 100644 --- a/examples/dft_plus_u/NiO/KPT +++ b/examples/dft_plus_u/NiO/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 7 7 7 0.0 0.0 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/electric_field/Pt-slab/INPUT b/examples/electric_field/Pt-slab/INPUT index 96c7c5d532..1c132ff803 100644 --- a/examples/electric_field/Pt-slab/INPUT +++ b/examples/electric_field/Pt-slab/INPUT @@ -4,11 +4,11 @@ dft_functional pbe symmetry 0 cal_force 1 calculation scf -ecutwfc 60 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss smearing_sigma 0.02 mixing_type broyden @@ -20,3 +20,8 @@ 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/electrostatic_potential/lcao_Si/INPUT b/examples/electrostatic_potential/lcao_Si/INPUT index 9a6512c86e..89f21ab678 100644 --- a/examples/electrostatic_potential/lcao_Si/INPUT +++ b/examples/electrostatic_potential/lcao_Si/INPUT @@ -3,14 +3,19 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 50 +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 +smearing_sigma 0.015 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/fixed_occupations/INPUT b/examples/fixed_occupations/INPUT index dff57c79a3..edd549d0cc 100644 --- a/examples/fixed_occupations/INPUT +++ b/examples/fixed_occupations/INPUT @@ -1,5 +1,5 @@ INPUT_PARAMETERS -ecutwfc 100 +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] nbands 220 scf_nmax 400 scf_thr 1e-08 @@ -12,7 +12,7 @@ pseudo_dir ../../tests/PP_ORB orbital_dir ../../tests/PP_ORB nspin 2 nelec 254 -gamma_only 1 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. relax_nmax 50 cal_force 1 force_thr_ev 0.01 @@ -22,3 +22,8 @@ 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/force/pw_Si2/INPUT b/examples/force/pw_Si2/INPUT index 1c94bac066..f909d819e8 100644 --- a/examples/force/pw_Si2/INPUT +++ b/examples/force/pw_Si2/INPUT @@ -7,9 +7,14 @@ symmetry 1 #Parameters (3.PW) basis_type pw -ecutwfc 60 +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/force/pw_Si2/KPT b/examples/force/pw_Si2/KPT index 253d74de39..498f59f635 100644 --- a/examples/force/pw_Si2/KPT +++ b/examples/force/pw_Si2/KPT @@ -2,3 +2,6 @@ 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/gpu/si16_lcao/INPUT b/examples/gpu/si16_lcao/INPUT index 57a4223a38..099287f615 100644 --- a/examples/gpu/si16_lcao/INPUT +++ b/examples/gpu/si16_lcao/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS suffix autotest calculation scf device gpu -gamma_only 1 # GPU acceleration currently only support gamma_only set to 1. +gamma_only 1 # GPU acceleration currently only support gamma_only set to 1. ### Abacus will generate KPT file when gamma_only=1. ks_solver cusolver # if not set, the default ks_solver is cusolver, # you can also choose genelpa or scalapack_gvx. @@ -11,7 +11,7 @@ ks_solver cusolver # if not set, the default ks_solver is cusolver, symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 +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 @@ -22,8 +22,13 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.3 + + +### [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/gpu/si16_lcao/KPT b/examples/gpu/si16_lcao/KPT index c289c0158a..e583e6e418 100644 --- a/examples/gpu/si16_lcao/KPT +++ b/examples/gpu/si16_lcao/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 1 1 1 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/gpu/si16_pw/INPUT b/examples/gpu/si16_pw/INPUT index 0d7c21fc22..889b48ab79 100644 --- a/examples/gpu/si16_pw/INPUT +++ b/examples/gpu/si16_pw/INPUT @@ -7,7 +7,7 @@ symmetry 1 device gpu #Parameters (2.Iteration) -ecutwfc 60 +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 @@ -17,8 +17,13 @@ basis_type pw #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.3 + + +### [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/gpu/si16_pw/KPT b/examples/gpu/si16_pw/KPT index abc57daebe..5acdc7a0f7 100644 --- a/examples/gpu/si16_pw/KPT +++ b/examples/gpu/si16_pw/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 5 5 5 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/hefei-namd/INPUT b/examples/hefei-namd/INPUT index b7a1bd42b0..1b496eb305 100644 --- a/examples/hefei-namd/INPUT +++ b/examples/hefei-namd/INPUT @@ -7,7 +7,7 @@ INPUT_PARAMETERS calculation md #Parameters (Accuracy) - ecutwfc 50 + ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_nmax 20 basis_type lcao @@ -29,9 +29,14 @@ INPUT_PARAMETERS read_file_dir ./ - gamma_only 1 + gamma_only 1 ### Abacus will generate KPT file when gamma_only=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/hse/lcao_Si2/INPUT b/examples/hse/lcao_Si2/INPUT index 44709e756e..e95857f145 100644 --- a/examples/hse/lcao_Si2/INPUT +++ b/examples/hse/lcao_Si2/INPUT @@ -6,7 +6,7 @@ nspin 1 calculation scf basis_type lcao ks_solver genelpa -ecutwfc 100 +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 @@ -16,3 +16,8 @@ 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/hse/lcao_Si2/KPT b/examples/hse/lcao_Si2/KPT index 4f2bf8f6ed..66b782c6e1 100644 --- a/examples/hse/lcao_Si2/KPT +++ b/examples/hse/lcao_Si2/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 8 8 8 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/implicit_solvation_model/Pt-slab/INPUT b/examples/implicit_solvation_model/Pt-slab/INPUT index c9d082bab2..2f6b722826 100644 --- a/examples/implicit_solvation_model/Pt-slab/INPUT +++ b/examples/implicit_solvation_model/Pt-slab/INPUT @@ -4,11 +4,11 @@ dft_functional pbe symmetry 0 cal_force 1 calculation scf -ecutwfc 60 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss smearing_sigma 0.02 mixing_type broyden @@ -21,3 +21,8 @@ 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/interface_ShengBTE/LCAO/2nd/INPUT b/examples/interface_ShengBTE/LCAO/2nd/INPUT index a1ee39afe1..b98e23e5e4 100644 --- a/examples/interface_ShengBTE/LCAO/2nd/INPUT +++ b/examples/interface_ShengBTE/LCAO/2nd/INPUT @@ -12,15 +12,20 @@ cal_force 1 cal_stress 1 #Parameters (Accuracy) -ecutwfc 100 +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 +smearing_sigma 0.015 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/examples/interface_ShengBTE/LCAO/2nd/KPT index f5f7f4ec34..89580f7c43 100644 --- a/examples/interface_ShengBTE/LCAO/2nd/KPT +++ b/examples/interface_ShengBTE/LCAO/2nd/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 2 2 2 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/interface_ShengBTE/PW/2nd/INPUT b/examples/interface_ShengBTE/PW/2nd/INPUT index e8ab80e49b..df988ddc33 100644 --- a/examples/interface_ShengBTE/PW/2nd/INPUT +++ b/examples/interface_ShengBTE/PW/2nd/INPUT @@ -12,14 +12,19 @@ cal_stress 1 kpar 6 #Parameters (Accuracy) -ecutwfc 50 +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 +smearing_sigma 0.015 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 index a1634e3742..9008cb47c6 100644 --- a/examples/interface_dpgen/autotest/INPUT +++ b/examples/interface_dpgen/autotest/INPUT @@ -3,19 +3,24 @@ INPUT_PARAMETERS calculation cell-relax pseudo_rcut 10.0 pseudo_mesh 1 -ecutwfc 50 +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 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.7 scf_nmax 100 scf_thr 1e-08 -kspacing 0.04 +kspacing 0.04 ### Abacus will generate 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/init_and_run/INPUT b/examples/interface_dpgen/init_and_run/INPUT index 98e783cb85..47164da0d1 100644 --- a/examples/interface_dpgen/init_and_run/INPUT +++ b/examples/interface_dpgen/init_and_run/INPUT @@ -6,7 +6,7 @@ symmetry 1 pseudo_dir ./ #Parameters (2.Iteration) -ecutwfc 40 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -16,9 +16,14 @@ basis_type pw #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 #Parameters (5.Mixing) 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_phonopy/INPUT b/examples/interface_phonopy/INPUT index edcff1016d..926c2ac4ce 100644 --- a/examples/interface_phonopy/INPUT +++ b/examples/interface_phonopy/INPUT @@ -5,17 +5,17 @@ calculation scf symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 +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 -#kspacing 0.06 +#kspacing 0.06 ### Abacus will generate KPT file when kspacing is used. #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.01 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -23,3 +23,8 @@ mixing_beta 0.7 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/examples/interface_phonopy/KPT index 253d74de39..498f59f635 100644 --- a/examples/interface_phonopy/KPT +++ b/examples/interface_phonopy/KPT @@ -2,3 +2,6 @@ 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/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT index bd326e7944..cfbf1c4125 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB ntype 1 -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] nbands 12 calculation nscf scf_nmax 50 @@ -16,3 +16,8 @@ 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/lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT index 8a39c8446b..3ac9713de8 100644 --- a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT @@ -8,13 +8,13 @@ nbands 4 symmetry 0 #Parameters (2.Iteration) -ecutwfc 50 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. nspin 2 #Parameters (4.Smearing) @@ -37,3 +37,8 @@ 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/lr-tddft/lcao_H2O/INPUT b/examples/lr-tddft/lcao_H2O/INPUT index 568eb5569c..b89b3987fd 100644 --- a/examples/lr-tddft/lcao_H2O/INPUT +++ b/examples/lr-tddft/lcao_H2O/INPUT @@ -8,13 +8,13 @@ nbands 23 symmetry -1 #Parameters (2.Iteration) -ecutwfc 50 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (4.Smearing) smearing_method gaussian @@ -38,4 +38,8 @@ out_alllog 1 nvirt 19 abs_wavelen_range 40 180 -abs_broadening 0.01 \ No newline at end of file +abs_broadening 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/lr-tddft/lcao_Si2/INPUT b/examples/lr-tddft/lcao_Si2/INPUT index 19ea04fe1a..eec1d700c2 100644 --- a/examples/lr-tddft/lcao_Si2/INPUT +++ b/examples/lr-tddft/lcao_Si2/INPUT @@ -8,7 +8,7 @@ nbands 23 symmetry 0 #Parameters (2.Iteration) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -37,3 +37,8 @@ out_alllog 1 nvirt 19 abs_wavelen_range 100 175 + + +### [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/matrix_hs/out_hs2_multik/INPUT b/examples/matrix_hs/out_hs2_multik/INPUT index 60eef1d436..8a46b1409a 100644 --- a/examples/matrix_hs/out_hs2_multik/INPUT +++ b/examples/matrix_hs/out_hs2_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 1 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -26,3 +26,8 @@ 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/matrix_hs/out_hs_gammaonly/INPUT b/examples/matrix_hs/out_hs_gammaonly/INPUT index 5ea35883b8..02f0b3e8a0 100644 --- a/examples/matrix_hs/out_hs_gammaonly/INPUT +++ b/examples/matrix_hs/out_hs_gammaonly/INPUT @@ -6,10 +6,10 @@ nbands 16 symmetry 1 pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -gamma_only 1 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -19,7 +19,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 out_mat_hs 1 @@ -29,3 +29,8 @@ 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/matrix_hs/out_hs_multik/INPUT b/examples/matrix_hs/out_hs_multik/INPUT index e0e3159a8b..3a8238ef06 100644 --- a/examples/matrix_hs/out_hs_multik/INPUT +++ b/examples/matrix_hs/out_hs_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -26,3 +26,8 @@ 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/matrix_hs/out_s_multik/INPUT b/examples/matrix_hs/out_s_multik/INPUT index 91e81498a2..45f6ab1eba 100644 --- a/examples/matrix_hs/out_s_multik/INPUT +++ b/examples/matrix_hs/out_s_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 1 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.002 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -26,3 +26,8 @@ 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/mulliken/lcao_Si2/INPUT b/examples/mulliken/lcao_Si2/INPUT index 3f33d8ad0d..d89f92c386 100644 --- a/examples/mulliken/lcao_Si2/INPUT +++ b/examples/mulliken/lcao_Si2/INPUT @@ -3,8 +3,13 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 50 +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/noncollinear/BCC_Fe_NC_ground_state/INPUT b/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT index d04ce473ba..1e4f8ac01e 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT @@ -3,7 +3,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB suffix ABACUS calculation scf -ecutwfc 100 +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 @@ -19,3 +19,8 @@ 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/noncollinear/BCC_Fe_NC_ground_state/KPT b/examples/noncollinear/BCC_Fe_NC_ground_state/KPT index f5f7f4ec34..89580f7c43 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/KPT +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 2 2 2 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/pexsi/md_Si8/INPUT b/examples/pexsi/md_Si8/INPUT index 13231579bc..586cecbc52 100644 --- a/examples/pexsi/md_Si8/INPUT +++ b/examples/pexsi/md_Si8/INPUT @@ -8,14 +8,14 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 30 +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 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (5.Mixing) mixing_type broyden @@ -30,3 +30,8 @@ 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/pexsi/scf_Si64/INPUT b/examples/pexsi/scf_Si64/INPUT index ddb9813701..c4203536e7 100755 --- a/examples/pexsi/scf_Si64/INPUT +++ b/examples/pexsi/scf_Si64/INPUT @@ -8,13 +8,17 @@ orbital_dir ../../../tests/PP_ORB calculation scf mixing_beta 0.4 basis_type lcao -gamma_only 1 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. symmetry 0 -ecutwfc 60 +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 \ No newline at end of file +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/pexsi/scf_Si64/KPT b/examples/pexsi/scf_Si64/KPT index c289c0158a..e583e6e418 100644 --- a/examples/pexsi/scf_Si64/KPT +++ b/examples/pexsi/scf_Si64/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 1 1 1 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/pexsi/scf_spin_Fe2/INPUT b/examples/pexsi/scf_spin_Fe2/INPUT index a6a5bcc971..9ab365aea1 100644 --- a/examples/pexsi/scf_spin_Fe2/INPUT +++ b/examples/pexsi/scf_spin_Fe2/INPUT @@ -3,7 +3,7 @@ suffix autotest #nbands 40 calculation scf -ecutwfc 20 +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 @@ -15,8 +15,13 @@ ks_solver pexsi pexsi_temp 0.1 pexsi_npole 80 basis_type lcao -gamma_only 1 +gamma_only 1 ### Abacus will generate KPT file when gamma_only=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/relax/lcao_gammaonly_Si2/INPUT b/examples/relax/lcao_gammaonly_Si2/INPUT index 935092bd01..c53de5a1a6 100644 --- a/examples/relax/lcao_gammaonly_Si2/INPUT +++ b/examples/relax/lcao_gammaonly_Si2/INPUT @@ -4,15 +4,20 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB nbands 16 #Parameters (Accuracy) -ecutwfc 50 +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 +smearing_sigma 0.015 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/relax/pw_al/INPUT b/examples/relax/pw_al/INPUT index d0431f9b86..abf33a5d6c 100644 --- a/examples/relax/pw_al/INPUT +++ b/examples/relax/pw_al/INPUT @@ -9,17 +9,22 @@ out_stru 1 out_level ie pseudo_rcut 10.0 pseudo_mesh 1 -ecutwfc 50 +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 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.7 scf_thr 1e-08 cal_force 1 cal_stress 1 -kspacing 0.12 +kspacing 0.12 ### Abacus will generate 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/scf/lcao_Cu/INPUT b/examples/scf/lcao_Cu/INPUT index 58a67a4496..f06f6d3edd 100644 --- a/examples/scf/lcao_Cu/INPUT +++ b/examples/scf/lcao_Cu/INPUT @@ -4,7 +4,7 @@ orbital_dir ../../../tests/PP_ORB nbands 10 calculation scf -ecutwfc 100 +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-8 scf_nmax 100 @@ -16,3 +16,8 @@ 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/scf/lcao_Cu/KPT b/examples/scf/lcao_Cu/KPT index 253d74de39..498f59f635 100644 --- a/examples/scf/lcao_Cu/KPT +++ b/examples/scf/lcao_Cu/KPT @@ -2,3 +2,6 @@ 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/scf/lcao_Si2/INPUT b/examples/scf/lcao_Si2/INPUT index cc545d7da4..595aec4f47 100644 --- a/examples/scf/lcao_Si2/INPUT +++ b/examples/scf/lcao_Si2/INPUT @@ -3,7 +3,12 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 50 +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/scf/lcao_ZnO/INPUT b/examples/scf/lcao_ZnO/INPUT index 2d13bae3b5..060d51e239 100644 --- a/examples/scf/lcao_ZnO/INPUT +++ b/examples/scf/lcao_ZnO/INPUT @@ -4,7 +4,7 @@ orbital_dir ../../../tests/PP_ORB nbands 24 calculation scf -ecutwfc 120 +ecutwfc 120 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-8 scf_nmax 100 @@ -17,3 +17,8 @@ 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/scf/lcao_ZnO/KPT b/examples/scf/lcao_ZnO/KPT index 253d74de39..498f59f635 100644 --- a/examples/scf/lcao_ZnO/KPT +++ b/examples/scf/lcao_ZnO/KPT @@ -2,3 +2,6 @@ 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/scf/pw_Si2/INPUT b/examples/scf/pw_Si2/INPUT index 141c104100..9ee456d595 100644 --- a/examples/scf/pw_Si2/INPUT +++ b/examples/scf/pw_Si2/INPUT @@ -4,9 +4,14 @@ pseudo_dir ../../../tests/PP_ORB symmetry 1 #Parameters (Accuracy) basis_type pw -ecutwfc 60 +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/scf/pw_Si2/KPT b/examples/scf/pw_Si2/KPT index 253d74de39..498f59f635 100644 --- a/examples/scf/pw_Si2/KPT +++ b/examples/scf/pw_Si2/KPT @@ -2,3 +2,6 @@ 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/spin_polarized/AFM/INPUT b/examples/spin_polarized/AFM/INPUT index 6e2b6e5ae9..c691c80bd9 100644 --- a/examples/spin_polarized/AFM/INPUT +++ b/examples/spin_polarized/AFM/INPUT @@ -3,7 +3,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB suffix ABACUS calculation scf -ecutwfc 100 +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 @@ -17,3 +17,8 @@ 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/spin_polarized/AFM/KPT b/examples/spin_polarized/AFM/KPT index abc57daebe..5acdc7a0f7 100644 --- a/examples/spin_polarized/AFM/KPT +++ b/examples/spin_polarized/AFM/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 5 5 5 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/spin_polarized/ATOM/INPUT b/examples/spin_polarized/ATOM/INPUT index 6c97e26480..fbf145749f 100644 --- a/examples/spin_polarized/ATOM/INPUT +++ b/examples/spin_polarized/ATOM/INPUT @@ -16,18 +16,18 @@ 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 +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 +# kspacing 0.25 # replace KPT ### Abacus will generate KPT file when kspacing is used. gamma_only 1 # 0/1, replace KPT #Parameters (4.Smearing) smearing_method gau # mp/gau/fd/fixed, mp for metal gau for semicon -smearing_sigma 0.001 # Rydberg, 0.002 for mp 0.001 for gau +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden # pulay/broyden @@ -53,3 +53,8 @@ out_mul 1 # print Mulliken charge and mag of atom in mulliken.txt # 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/spin_polarized/ATOM/KPT b/examples/spin_polarized/ATOM/KPT index c289c0158a..e583e6e418 100644 --- a/examples/spin_polarized/ATOM/KPT +++ b/examples/spin_polarized/ATOM/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 1 1 1 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/spin_polarized/FM/INPUT b/examples/spin_polarized/FM/INPUT index 6e2b6e5ae9..c691c80bd9 100644 --- a/examples/spin_polarized/FM/INPUT +++ b/examples/spin_polarized/FM/INPUT @@ -3,7 +3,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB suffix ABACUS calculation scf -ecutwfc 100 +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 @@ -17,3 +17,8 @@ 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/spin_polarized/FM/KPT b/examples/spin_polarized/FM/KPT index abc57daebe..5acdc7a0f7 100644 --- a/examples/spin_polarized/FM/KPT +++ b/examples/spin_polarized/FM/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 5 5 5 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/stochastic/pw_Si2/INPUT b/examples/stochastic/pw_Si2/INPUT index 29d4d3adcb..814d2e3fb3 100644 --- a/examples/stochastic/pw_Si2/INPUT +++ b/examples/stochastic/pw_Si2/INPUT @@ -8,9 +8,14 @@ nbands_sto 64 nche_sto 100 method_sto 1 #Parameters (Accuracy) -ecutwfc 50 +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/stochastic/pw_md_Al/INPUT b/examples/stochastic/pw_md_Al/INPUT index 80a7a65390..fd183d0d97 100644 --- a/examples/stochastic/pw_md_Al/INPUT +++ b/examples/stochastic/pw_md_Al/INPUT @@ -8,7 +8,7 @@ nbands_sto 64 nche_sto 20 method_sto 2 #Parameters (Accuracy) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_nmax 20 scf_thr 1e-6 symmetry 1 @@ -19,3 +19,8 @@ smearing_sigma 7.34986072 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/stress/pw_Si2/INPUT b/examples/stress/pw_Si2/INPUT index ee136a817a..690bc2fc02 100644 --- a/examples/stress/pw_Si2/INPUT +++ b/examples/stress/pw_Si2/INPUT @@ -7,9 +7,14 @@ symmetry 1 #Parameters (3.PW) basis_type pw -ecutwfc 60 +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/stress/pw_Si2/KPT b/examples/stress/pw_Si2/KPT index 253d74de39..498f59f635 100644 --- a/examples/stress/pw_Si2/KPT +++ b/examples/stress/pw_Si2/KPT @@ -2,3 +2,6 @@ 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/tddft/Absoption_spectrum/H2_length/INPUT b/examples/tddft/Absoption_spectrum/H2_length/INPUT index c012912709..eea0faf2b6 100644 --- a/examples/tddft/Absoption_spectrum/H2_length/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_length/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 60 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -43,3 +43,8 @@ td_gauss_amp 0.01 0.01 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/tddft/Absoption_spectrum/H2_length/KPT b/examples/tddft/Absoption_spectrum/H2_length/KPT index c289c0158a..e583e6e418 100644 --- a/examples/tddft/Absoption_spectrum/H2_length/KPT +++ b/examples/tddft/Absoption_spectrum/H2_length/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 1 1 1 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/tddft/Absoption_spectrum/H2_velocity/INPUT b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT index b98601ed85..ec19f58d7d 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 60 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -45,3 +45,8 @@ td_gauss_amp 0.01 0.01 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/tddft/Absoption_spectrum/H2_velocity/KPT b/examples/tddft/Absoption_spectrum/H2_velocity/KPT index c289c0158a..e583e6e418 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/KPT +++ b/examples/tddft/Absoption_spectrum/H2_velocity/KPT @@ -2,3 +2,6 @@ K_POINTS 0 Gamma 1 1 1 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/ultrasoft/bcc_Fe/INPUT b/examples/ultrasoft/bcc_Fe/INPUT index c24f016752..b774afb4a9 100644 --- a/examples/ultrasoft/bcc_Fe/INPUT +++ b/examples/ultrasoft/bcc_Fe/INPUT @@ -8,7 +8,7 @@ nspin 2 pseudo_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 40 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] ecutrho 240 scf_thr 1e-7 scf_nmax 100 @@ -29,3 +29,8 @@ 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/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 index 5b2588b203..45ac2186fa 100644 --- 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 @@ -8,7 +8,7 @@ pseudo_type upf calculation scf #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -27,3 +27,8 @@ smearing_sigma 0.02 #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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/INPUT index 2090667735..f23e1c1ef8 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/INPUT index 2090667735..f23e1c1ef8 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/INPUT index 2090667735..f23e1c1ef8 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/INPUT index 2090667735..f23e1c1ef8 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT index 2090667735..f23e1c1ef8 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/INPUT index 9a1f45e8fd..60fb5ec10c 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation scf #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 #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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/01-10.21a0/INPUT index 465086a05d..9d55e79749 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/02-10.00a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/02-10.00a0/INPUT index 327eabf538..10e36f4fbd 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -30,3 +30,8 @@ cal_stress 1 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/03-10.40a0/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/03-10.40a0/INPUT index 465086a05d..9d55e79749 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/INPUT index 465086a05d..9d55e79749 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/05-10.21a0-0.51a/INPUT index 465086a05d..9d55e79749 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -28,3 +28,8 @@ smearing_sigma 0.02 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/b-Al_PrimCell/lcao-basis/INPUT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT index ea40748154..a637d926e4 100644 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT @@ -22,7 +22,7 @@ stress_thr 0.000001 smearing_method gaussian smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 50 +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -38,3 +38,8 @@ basis_type lcao 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/INPUT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT index 30042df4f5..06c9075a24 100644 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT @@ -22,7 +22,7 @@ stress_thr 0.000001 smearing_method gaussian smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 400 +ecutwfc 400 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -38,3 +38,8 @@ basis_type pw 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 index 190f797029..0457eb2065 100644 --- 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 @@ -2,3 +2,6 @@ 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/c-NaCl/lcao-basis/INPUT b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT index 22d25b340e..0ecf01fc43 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT @@ -9,7 +9,7 @@ pseudo_dir ./ calculation relax #Parameters (3.PW) -ecutwfc 200 +ecutwfc 200 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -27,3 +27,8 @@ smearing_sigma 0.02 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 index 253d74de39..498f59f635 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/KPT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/KPT @@ -2,3 +2,6 @@ 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/INPUT b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT index 853247db63..8f4ea2634d 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT @@ -9,7 +9,7 @@ pseudo_dir ./ calculation relax #Parameters (3.PW) -ecutwfc 200 +ecutwfc 200 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -27,3 +27,8 @@ smearing_sigma 0.02 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 index 253d74de39..498f59f635 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/KPT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/KPT @@ -2,3 +2,6 @@ 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/wfc/lcao_scf_Si2/INPUT b/examples/wfc/lcao_scf_Si2/INPUT index fafa63d2ec..97c5e305c9 100644 --- a/examples/wfc/lcao_scf_Si2/INPUT +++ b/examples/wfc/lcao_scf_Si2/INPUT @@ -8,8 +8,13 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 50 +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/wfc/pw_scf_Al/INPUT b/examples/wfc/pw_scf_Al/INPUT index f83dd61700..20b5ef904f 100644 --- a/examples/wfc/pw_scf_Al/INPUT +++ b/examples/wfc/pw_scf_Al/INPUT @@ -5,11 +5,16 @@ calculation scf symmetry 0 #Parameters (Methos) basis_type pw -ecutwfc 50 +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 +smearing_sigma 0.015 #Parameters (File) out_wfc_pw 1 out_wfc_r 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. From d2cf1a6cfaa837b2a7f2d8338bc29105a3821dce Mon Sep 17 00:00:00 2001 From: jie_bao Date: Mon, 11 Nov 2024 13:35:23 +0800 Subject: [PATCH 2/8] fixing comments in examples using LCAO basis --- examples/bsse/water/INPUT | 6 +- examples/charge_density/lcao_nspin1_Si2/INPUT | 6 +- examples/deepks/lcao_CsPbI3/INPUT | 6 +- examples/deepks/lcao_H2O/INPUT | 6 +- examples/density_matrix/lcao_nspin1_Si2/INPUT | 6 +- examples/dft_plus_u/NiO/INPUT | 6 +- .../electrostatic_potential/lcao_Si/INPUT | 6 +- examples/fixed_occupations/INPUT | 6 +- examples/gpu/si16_lcao/INPUT | 6 +- examples/hefei-namd/INPUT | 6 +- examples/hse/lcao_Si2/INPUT | 6 +- examples/interface_ShengBTE/LCAO/2nd/INPUT | 6 +- examples/interface_dpgen/autotest/INPUT | 6 +- examples/interface_phonopy/INPUT | 6 +- .../ABACUS_towannier90_lcao_in_pw/INPUT | 6 +- .../lr-tddft/H2-RI-J-aims-benchmark/INPUT | 6 +- examples/lr-tddft/lcao_H2O/INPUT | 6 +- examples/lr-tddft/lcao_Si2/INPUT | 6 +- examples/matrix_hs/out_hs2_multik/INPUT | 6 +- examples/matrix_hs/out_hs_gammaonly/INPUT | 6 +- examples/matrix_hs/out_hs_multik/INPUT | 6 +- examples/matrix_hs/out_s_multik/INPUT | 6 +- examples/modifyexample2.sh | 29 +++++ examples/mulliken/lcao_Si2/INPUT | 6 +- .../noncollinear/BCC_Fe_NC_ground_state/INPUT | 6 +- examples/pexsi/md_Si8/INPUT | 6 +- examples/pexsi/scf_Si64/INPUT | 6 +- examples/pexsi/scf_spin_Fe2/INPUT | 6 +- examples/relax/lcao_gammaonly_Si2/INPUT | 6 +- examples/scf/lcao_Cu/INPUT | 6 +- examples/scf/lcao_Si2/INPUT | 6 +- examples/scf/lcao_ZnO/INPUT | 6 +- examples/spin_polarized/AFM/INPUT | 6 +- examples/spin_polarized/ATOM/INPUT | 6 +- examples/spin_polarized/FM/INPUT | 6 +- .../tddft/Absoption_spectrum/H2_length/INPUT | 98 +++++++++-------- .../Absoption_spectrum/H2_velocity/INPUT | 102 +++++++++--------- .../a-Si2_diamond/lcao-basis/00-Fit/INPUT | 6 +- .../a-Si2_diamond/lcao-basis/01-10.21a0/INPUT | 6 +- .../a-Si2_diamond/lcao-basis/02-10.00a0/INPUT | 6 +- .../a-Si2_diamond/lcao-basis/03-10.40a0/INPUT | 6 +- .../lcao-basis/04-10.21a0-0.01atom1/INPUT | 6 +- .../lcao-basis/05-10.21a0-0.51a/INPUT | 6 +- .../b-Al_PrimCell/lcao-basis/INPUT | 6 +- .../c-NaCl/lcao-basis/INPUT | 6 +- examples/wfc/lcao_scf_Si2/INPUT | 6 +- 46 files changed, 213 insertions(+), 274 deletions(-) create mode 100755 examples/modifyexample2.sh diff --git a/examples/bsse/water/INPUT b/examples/bsse/water/INPUT index 26def182e5..7ed4c246ac 100644 --- a/examples/bsse/water/INPUT +++ b/examples/bsse/water/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_nmax 100 scf_thr 1e-6 basis_type lcao @@ -14,6 +14,4 @@ smearing_method gauss smearing_sigma 0.02 -### [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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/charge_density/lcao_nspin1_Si2/INPUT b/examples/charge_density/lcao_nspin1_Si2/INPUT index e00ccae3cf..16f961557f 100644 --- a/examples/charge_density/lcao_nspin1_Si2/INPUT +++ b/examples/charge_density/lcao_nspin1_Si2/INPUT @@ -8,13 +8,11 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT index 7c52168c10..38f5ecc339 100644 --- a/examples/deepks/lcao_CsPbI3/INPUT +++ b/examples/deepks/lcao_CsPbI3/INPUT @@ -7,7 +7,7 @@ calculation scf symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-7 scf_nmax 50 @@ -32,6 +32,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/deepks/lcao_H2O/INPUT b/examples/deepks/lcao_H2O/INPUT index 4d766ad45d..9ef48e3f8c 100644 --- a/examples/deepks/lcao_H2O/INPUT +++ b/examples/deepks/lcao_H2O/INPUT @@ -8,7 +8,7 @@ nbands 16 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 5 @@ -33,6 +33,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/density_matrix/lcao_nspin1_Si2/INPUT b/examples/density_matrix/lcao_nspin1_Si2/INPUT index 0e0cf86d34..61d89231ec 100644 --- a/examples/density_matrix/lcao_nspin1_Si2/INPUT +++ b/examples/density_matrix/lcao_nspin1_Si2/INPUT @@ -8,7 +8,7 @@ nbands 16 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-7 // about iteration scf_nmax 100 #Parameters (File) @@ -16,6 +16,4 @@ gamma_only 1 out_dm 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/dft_plus_u/NiO/INPUT b/examples/dft_plus_u/NiO/INPUT index 045161167a..67c78ea6b4 100644 --- a/examples/dft_plus_u/NiO/INPUT +++ b/examples/dft_plus_u/NiO/INPUT @@ -7,7 +7,7 @@ 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] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-6 scf_nmax 200 @@ -33,6 +33,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/electrostatic_potential/lcao_Si/INPUT b/examples/electrostatic_potential/lcao_Si/INPUT index 89f21ab678..d7ab1f35a5 100644 --- a/examples/electrostatic_potential/lcao_Si/INPUT +++ b/examples/electrostatic_potential/lcao_Si/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_nmax 100 scf_thr 1e-6 basis_type lcao @@ -16,6 +16,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/fixed_occupations/INPUT b/examples/fixed_occupations/INPUT index edd549d0cc..d7c4e63a27 100644 --- a/examples/fixed_occupations/INPUT +++ b/examples/fixed_occupations/INPUT @@ -1,5 +1,5 @@ INPUT_PARAMETERS -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. nbands 220 scf_nmax 400 scf_thr 1e-08 @@ -24,6 +24,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/gpu/si16_lcao/INPUT b/examples/gpu/si16_lcao/INPUT index 099287f615..1d3534d4c0 100644 --- a/examples/gpu/si16_lcao/INPUT +++ b/examples/gpu/si16_lcao/INPUT @@ -11,7 +11,7 @@ ks_solver cusolver # if not set, the default ks_solver is cusolver, symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-6 scf_nmax 100 cal_force 1 @@ -29,6 +29,4 @@ mixing_type broyden mixing_beta 0.3 -### [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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/hefei-namd/INPUT b/examples/hefei-namd/INPUT index 1b496eb305..426c40b935 100644 --- a/examples/hefei-namd/INPUT +++ b/examples/hefei-namd/INPUT @@ -7,7 +7,7 @@ INPUT_PARAMETERS calculation md #Parameters (Accuracy) - ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] + ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_nmax 20 basis_type lcao @@ -37,6 +37,4 @@ INPUT_PARAMETERS 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/hse/lcao_Si2/INPUT b/examples/hse/lcao_Si2/INPUT index e95857f145..876a5b183b 100644 --- a/examples/hse/lcao_Si2/INPUT +++ b/examples/hse/lcao_Si2/INPUT @@ -6,7 +6,7 @@ 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] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 gamma_only 0 @@ -18,6 +18,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/interface_ShengBTE/LCAO/2nd/INPUT b/examples/interface_ShengBTE/LCAO/2nd/INPUT index b98e23e5e4..8499c5596d 100644 --- a/examples/interface_ShengBTE/LCAO/2nd/INPUT +++ b/examples/interface_ShengBTE/LCAO/2nd/INPUT @@ -12,7 +12,7 @@ cal_force 1 cal_stress 1 #Parameters (Accuracy) -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-6 scf_nmax 100 basis_type lcao @@ -26,6 +26,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/interface_dpgen/autotest/INPUT b/examples/interface_dpgen/autotest/INPUT index 9008cb47c6..4fcf5f6696 100644 --- a/examples/interface_dpgen/autotest/INPUT +++ b/examples/interface_dpgen/autotest/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. basis_type lcao ks_solver genelpa smearing_method gaussian @@ -21,6 +21,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/interface_phonopy/INPUT b/examples/interface_phonopy/INPUT index 926c2ac4ce..72a11ef1eb 100644 --- a/examples/interface_phonopy/INPUT +++ b/examples/interface_phonopy/INPUT @@ -5,7 +5,7 @@ calculation scf symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 80 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 cal_force 1 @@ -25,6 +25,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT index cfbf1c4125..c31fa2c982 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT @@ -3,7 +3,7 @@ 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. nbands 12 calculation nscf scf_nmax 50 @@ -18,6 +18,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT index 3ac9713de8..e4575e5dba 100644 --- a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT @@ -8,7 +8,7 @@ nbands 4 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-6 scf_nmax 100 @@ -39,6 +39,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/lr-tddft/lcao_H2O/INPUT b/examples/lr-tddft/lcao_H2O/INPUT index b89b3987fd..c75c498e78 100644 --- a/examples/lr-tddft/lcao_H2O/INPUT +++ b/examples/lr-tddft/lcao_H2O/INPUT @@ -8,7 +8,7 @@ nbands 23 symmetry -1 #Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-6 scf_nmax 100 @@ -40,6 +40,4 @@ nvirt 19 abs_wavelen_range 40 180 abs_broadening 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/lr-tddft/lcao_Si2/INPUT b/examples/lr-tddft/lcao_Si2/INPUT index eec1d700c2..b77114e0f6 100644 --- a/examples/lr-tddft/lcao_Si2/INPUT +++ b/examples/lr-tddft/lcao_Si2/INPUT @@ -8,7 +8,7 @@ nbands 23 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-6 scf_nmax 100 @@ -39,6 +39,4 @@ nvirt 19 abs_wavelen_range 100 175 -### [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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/matrix_hs/out_hs2_multik/INPUT b/examples/matrix_hs/out_hs2_multik/INPUT index 8a46b1409a..92314c58a5 100644 --- a/examples/matrix_hs/out_hs2_multik/INPUT +++ b/examples/matrix_hs/out_hs2_multik/INPUT @@ -9,7 +9,7 @@ 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 1 @@ -28,6 +28,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/matrix_hs/out_hs_gammaonly/INPUT b/examples/matrix_hs/out_hs_gammaonly/INPUT index 02f0b3e8a0..89d8d7df7b 100644 --- a/examples/matrix_hs/out_hs_gammaonly/INPUT +++ b/examples/matrix_hs/out_hs_gammaonly/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (2.Iteration) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -31,6 +31,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/matrix_hs/out_hs_multik/INPUT b/examples/matrix_hs/out_hs_multik/INPUT index 3a8238ef06..bd84d43647 100644 --- a/examples/matrix_hs/out_hs_multik/INPUT +++ b/examples/matrix_hs/out_hs_multik/INPUT @@ -9,7 +9,7 @@ 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -28,6 +28,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/matrix_hs/out_s_multik/INPUT b/examples/matrix_hs/out_s_multik/INPUT index 45f6ab1eba..f6e285e612 100644 --- a/examples/matrix_hs/out_s_multik/INPUT +++ b/examples/matrix_hs/out_s_multik/INPUT @@ -9,7 +9,7 @@ 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 1 @@ -28,6 +28,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/modifyexample2.sh b/examples/modifyexample2.sh new file mode 100755 index 0000000000..172ead355f --- /dev/null +++ b/examples/modifyexample2.sh @@ -0,0 +1,29 @@ +#!/bin/bash + +file=$1 + +newinfo="### Please refer to orbital files[1] to set ecutwfc for LCAO basis." + +footnote='### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file.' + + +ecutinfo=$(grep ecutwfc $file) +if [ "$ecutinfo" != '' ]; then + echo "ecut information found in $file" + +# grep -q -E "basis_type[[:space:]]*lcao" $file + grep -E "basis_type[[:space:]]*lcao" $file + + ifound=$? + + if [ $ifound == 0 ]; then + echo "lcao basis set is used" + inpinfo=${ecutinfo%\#\#\#*} + sed -i '' "/$inpinfo/a\\ +$inpinfo$newinfo +" $file + sed -i '' '/^###\s*/d' $file + sed -i '' '/ensure/d' $file + echo "$footnote" >> $file + fi +fi diff --git a/examples/mulliken/lcao_Si2/INPUT b/examples/mulliken/lcao_Si2/INPUT index d89f92c386..acd9c37797 100644 --- a/examples/mulliken/lcao_Si2/INPUT +++ b/examples/mulliken/lcao_Si2/INPUT @@ -3,13 +3,11 @@ INPUT_PARAMETERS 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT b/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT index 1e4f8ac01e..71453ec7a9 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT @@ -3,7 +3,7 @@ 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] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-5 scf_nmax 200 out_chg 0 @@ -21,6 +21,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/pexsi/md_Si8/INPUT b/examples/pexsi/md_Si8/INPUT index 586cecbc52..978b22dee6 100644 --- a/examples/pexsi/md_Si8/INPUT +++ b/examples/pexsi/md_Si8/INPUT @@ -8,7 +8,7 @@ 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-5 scf_nmax 100 @@ -32,6 +32,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/pexsi/scf_Si64/INPUT b/examples/pexsi/scf_Si64/INPUT index c4203536e7..f2391ecb37 100755 --- a/examples/pexsi/scf_Si64/INPUT +++ b/examples/pexsi/scf_Si64/INPUT @@ -11,7 +11,7 @@ basis_type lcao gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. symmetry 0 -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. lcao_dr 1e-3 scf_nmax 20 @@ -19,6 +19,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/pexsi/scf_spin_Fe2/INPUT b/examples/pexsi/scf_spin_Fe2/INPUT index 9ab365aea1..c63ddf1212 100644 --- a/examples/pexsi/scf_spin_Fe2/INPUT +++ b/examples/pexsi/scf_spin_Fe2/INPUT @@ -3,7 +3,7 @@ suffix autotest #nbands 40 calculation scf -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-8 scf_nmax 50 out_chg 0 @@ -22,6 +22,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/relax/lcao_gammaonly_Si2/INPUT b/examples/relax/lcao_gammaonly_Si2/INPUT index c53de5a1a6..468b02b0dd 100644 --- a/examples/relax/lcao_gammaonly_Si2/INPUT +++ b/examples/relax/lcao_gammaonly_Si2/INPUT @@ -4,7 +4,7 @@ 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_nmax 20 basis_type lcao @@ -18,6 +18,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/scf/lcao_Cu/INPUT b/examples/scf/lcao_Cu/INPUT index f06f6d3edd..c55df3cd57 100644 --- a/examples/scf/lcao_Cu/INPUT +++ b/examples/scf/lcao_Cu/INPUT @@ -4,7 +4,7 @@ orbital_dir ../../../tests/PP_ORB nbands 10 calculation scf -ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-8 scf_nmax 100 @@ -18,6 +18,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/scf/lcao_Si2/INPUT b/examples/scf/lcao_Si2/INPUT index 595aec4f47..ed0d6cc66f 100644 --- a/examples/scf/lcao_Si2/INPUT +++ b/examples/scf/lcao_Si2/INPUT @@ -3,12 +3,10 @@ INPUT_PARAMETERS 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] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/scf/lcao_ZnO/INPUT b/examples/scf/lcao_ZnO/INPUT index 060d51e239..ef54f123a6 100644 --- a/examples/scf/lcao_ZnO/INPUT +++ b/examples/scf/lcao_ZnO/INPUT @@ -4,7 +4,7 @@ orbital_dir ../../../tests/PP_ORB nbands 24 calculation scf -ecutwfc 120 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 120 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-8 scf_nmax 100 @@ -19,6 +19,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/spin_polarized/AFM/INPUT b/examples/spin_polarized/AFM/INPUT index c691c80bd9..d7f32ff195 100644 --- a/examples/spin_polarized/AFM/INPUT +++ b/examples/spin_polarized/AFM/INPUT @@ -3,7 +3,7 @@ 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] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-5 scf_nmax 200 out_chg 0 @@ -19,6 +19,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/spin_polarized/ATOM/INPUT b/examples/spin_polarized/ATOM/INPUT index fbf145749f..3c94fdf987 100644 --- a/examples/spin_polarized/ATOM/INPUT +++ b/examples/spin_polarized/ATOM/INPUT @@ -16,7 +16,7 @@ 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] +ecutwfc 60 # Rydberg, with pseudopot, lcao use pw for inner part ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-7 # drho, Rydberg scf_nmax 100 @@ -55,6 +55,4 @@ out_mul 1 # print Mulliken charge and mag of atom in mulliken.txt # 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/spin_polarized/FM/INPUT b/examples/spin_polarized/FM/INPUT index c691c80bd9..d7f32ff195 100644 --- a/examples/spin_polarized/FM/INPUT +++ b/examples/spin_polarized/FM/INPUT @@ -3,7 +3,7 @@ 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] +ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1.0e-5 scf_nmax 200 out_chg 0 @@ -19,6 +19,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/tddft/Absoption_spectrum/H2_length/INPUT b/examples/tddft/Absoption_spectrum/H2_length/INPUT index eea0faf2b6..d731ede258 100644 --- a/examples/tddft/Absoption_spectrum/H2_length/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_length/INPUT @@ -1,50 +1,48 @@ -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. +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 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/tddft/Absoption_spectrum/H2_velocity/INPUT b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT index ec19f58d7d..ca73491101 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT @@ -1,52 +1,50 @@ -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. +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 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. 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 index 45ac2186fa..73bce8835b 100644 --- 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 @@ -8,7 +8,7 @@ pseudo_type upf calculation scf #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -29,6 +29,4 @@ smearing_sigma 0.02 #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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. 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 index f23e1c1ef8..051c2ab36d 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -30,6 +30,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. 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 index f23e1c1ef8..051c2ab36d 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -30,6 +30,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. 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 index f23e1c1ef8..051c2ab36d 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -30,6 +30,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. 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 index f23e1c1ef8..051c2ab36d 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -30,6 +30,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. 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 index f23e1c1ef8..051c2ab36d 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -30,6 +30,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT index a637d926e4..e32aad118e 100644 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT @@ -22,7 +22,7 @@ stress_thr 0.000001 smearing_method gaussian smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -40,6 +40,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb 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 index 0ecf01fc43..15f040a037 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT @@ -9,7 +9,7 @@ pseudo_dir ./ calculation relax #Parameters (3.PW) -ecutwfc 200 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 200 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. scf_thr 1e-8 scf_nmax 100 @@ -29,6 +29,4 @@ 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. diff --git a/examples/wfc/lcao_scf_Si2/INPUT b/examples/wfc/lcao_scf_Si2/INPUT index 97c5e305c9..784b3a218e 100644 --- a/examples/wfc/lcao_scf_Si2/INPUT +++ b/examples/wfc/lcao_scf_Si2/INPUT @@ -8,13 +8,11 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. 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. +### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. From fc7a7a31877337a3d93e422ee167fc1567621327 Mon Sep 17 00:00:00 2001 From: jie_bao Date: Mon, 11 Nov 2024 13:35:44 +0800 Subject: [PATCH 3/8] fixing comments in examples using LCAO basis --- examples/modifyexample2.sh | 29 ----------------------------- 1 file changed, 29 deletions(-) delete mode 100755 examples/modifyexample2.sh diff --git a/examples/modifyexample2.sh b/examples/modifyexample2.sh deleted file mode 100755 index 172ead355f..0000000000 --- a/examples/modifyexample2.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/bin/bash - -file=$1 - -newinfo="### Please refer to orbital files[1] to set ecutwfc for LCAO basis." - -footnote='### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file.' - - -ecutinfo=$(grep ecutwfc $file) -if [ "$ecutinfo" != '' ]; then - echo "ecut information found in $file" - -# grep -q -E "basis_type[[:space:]]*lcao" $file - grep -E "basis_type[[:space:]]*lcao" $file - - ifound=$? - - if [ $ifound == 0 ]; then - echo "lcao basis set is used" - inpinfo=${ecutinfo%\#\#\#*} - sed -i '' "/$inpinfo/a\\ -$inpinfo$newinfo -" $file - sed -i '' '/^###\s*/d' $file - sed -i '' '/ensure/d' $file - echo "$footnote" >> $file - fi -fi From e80073d62374c15666060f2f0dceb153911fdcd4 Mon Sep 17 00:00:00 2001 From: jie_bao Date: Thu, 14 Nov 2024 13:11:02 +0800 Subject: [PATCH 4/8] futher change of additional information in example files and change of result.ref in examples/bsse/water/ --- examples/bsse/water/INPUT | 8 +++++--- examples/bsse/water/result.ref | 10 +++++----- examples/charge_density/lcao_nspin1_Si2/INPUT | 6 ++++-- examples/charge_density/pw_nspin1_Al/INPUT | 2 +- examples/charge_density/pw_nspin2_Fe/INPUT | 2 +- examples/compensating_charge/Pt-slab/INPUT | 2 +- examples/deepks/lcao_CsPbI3/INPUT | 8 +++++--- examples/deepks/lcao_H2O/INPUT | 8 +++++--- examples/deepks/pw_H2O/INPUT | 2 +- examples/density_matrix/lcao_nspin1_Si2/INPUT | 6 ++++-- examples/dft_plus_u/NiO/INPUT | 8 +++++--- examples/electric_field/Pt-slab/INPUT | 2 +- examples/electrostatic_potential/lcao_Si/INPUT | 8 +++++--- examples/fixed_occupations/INPUT | 6 ++++-- examples/gpu/si16_lcao/INPUT | 8 +++++--- examples/gpu/si16_pw/INPUT | 2 +- examples/hefei-namd/INPUT | 6 ++++-- examples/hse/lcao_Si2/INPUT | 6 ++++-- examples/implicit_solvation_model/Pt-slab/INPUT | 2 +- examples/interface_ShengBTE/LCAO/2nd/INPUT | 8 +++++--- examples/interface_ShengBTE/PW/2nd/INPUT | 2 +- examples/interface_dpgen/autotest/INPUT | 8 +++++--- examples/interface_dpgen/init_and_run/INPUT | 2 +- examples/interface_phonopy/INPUT | 8 +++++--- .../ABACUS_towannier90_lcao_in_pw/INPUT | 6 ++++-- examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT | 8 +++++--- examples/lr-tddft/lcao_H2O/INPUT | 8 +++++--- examples/lr-tddft/lcao_Si2/INPUT | 8 +++++--- examples/matrix_hs/out_hs2_multik/INPUT | 8 +++++--- examples/matrix_hs/out_hs_gammaonly/INPUT | 8 +++++--- examples/matrix_hs/out_hs_multik/INPUT | 8 +++++--- examples/matrix_hs/out_s_multik/INPUT | 8 +++++--- examples/mulliken/lcao_Si2/INPUT | 6 ++++-- examples/noncollinear/BCC_Fe_NC_ground_state/INPUT | 8 +++++--- examples/pexsi/md_Si8/INPUT | 6 ++++-- examples/pexsi/scf_Si64/INPUT | 6 ++++-- examples/pexsi/scf_spin_Fe2/INPUT | 6 ++++-- examples/relax/lcao_gammaonly_Si2/INPUT | 8 +++++--- examples/relax/pw_al/INPUT | 2 +- examples/scf/lcao_Cu/INPUT | 9 ++++++--- examples/scf/lcao_Si2/INPUT | 6 ++++-- examples/scf/lcao_ZnO/INPUT | 8 +++++--- examples/spin_polarized/AFM/INPUT | 8 +++++--- examples/spin_polarized/ATOM/INPUT | 8 +++++--- examples/spin_polarized/FM/INPUT | 8 +++++--- examples/tddft/Absoption_spectrum/H2_length/INPUT | 6 ++++-- examples/tddft/Absoption_spectrum/H2_velocity/INPUT | 6 ++++-- examples/ultrasoft/bcc_Fe/INPUT | 2 +- .../a-Si2_diamond/lcao-basis/00-Fit/INPUT | 8 +++++--- .../a-Si2_diamond/lcao-basis/01-10.21a0/INPUT | 8 +++++--- .../a-Si2_diamond/lcao-basis/02-10.00a0/INPUT | 8 +++++--- .../a-Si2_diamond/lcao-basis/03-10.40a0/INPUT | 8 +++++--- .../lcao-basis/04-10.21a0-0.01atom1/INPUT | 8 +++++--- .../a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT | 8 +++++--- .../a-Si2_diamond/pw-basis/00-Fit/INPUT | 2 +- .../a-Si2_diamond/pw-basis/01-10.21a0/INPUT | 2 +- .../a-Si2_diamond/pw-basis/02-10.00a0/INPUT | 2 +- .../a-Si2_diamond/pw-basis/03-10.40a0/INPUT | 2 +- .../a-Si2_diamond/pw-basis/04-10.21a0-0.01atom1/INPUT | 2 +- .../a-Si2_diamond/pw-basis/05-10.21a0-0.51a/INPUT | 2 +- .../b-Al_PrimCell/lcao-basis/INPUT | 8 +++++--- .../vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT | 2 +- examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT | 8 +++++--- examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT | 2 +- examples/wfc/lcao_scf_Si2/INPUT | 6 ++++-- examples/wfc/pw_scf_Al/INPUT | 2 +- 66 files changed, 237 insertions(+), 146 deletions(-) diff --git a/examples/bsse/water/INPUT b/examples/bsse/water/INPUT index 7ed4c246ac..68d83442f5 100644 --- a/examples/bsse/water/INPUT +++ b/examples/bsse/water/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 @@ -11,7 +11,9 @@ basis_type lcao gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/bsse/water/result.ref b/examples/bsse/water/result.ref index f2c9658c10..899527b33b 100644 --- a/examples/bsse/water/result.ref +++ b/examples/bsse/water/result.ref @@ -1,5 +1,5 @@ --13.31774791420906 -E_H2O: -466.1219344619547 -E_O: -427.6267373722137 -E_H1: -12.58872471938786 -E_H2: -12.58872445614408 +-13.31798074740440 +E_H2O: -466.1225988776397 +E_O: -427.6271689751553 +E_H1: -12.58872469295076 +E_H2: -12.58872446212924 diff --git a/examples/charge_density/lcao_nspin1_Si2/INPUT b/examples/charge_density/lcao_nspin1_Si2/INPUT index 16f961557f..e00ccae3cf 100644 --- a/examples/charge_density/lcao_nspin1_Si2/INPUT +++ b/examples/charge_density/lcao_nspin1_Si2/INPUT @@ -8,11 +8,13 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/charge_density/pw_nspin1_Al/INPUT b/examples/charge_density/pw_nspin1_Al/INPUT index dcdda2e324..3abe224685 100644 --- a/examples/charge_density/pw_nspin1_Al/INPUT +++ b/examples/charge_density/pw_nspin1_Al/INPUT @@ -9,7 +9,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensur scf_thr 1.0e-8 // about iteration scf_nmax 100 smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.01 #Parameters (File) out_chg 1 diff --git a/examples/charge_density/pw_nspin2_Fe/INPUT b/examples/charge_density/pw_nspin2_Fe/INPUT index d79e89979e..d86ad00682 100644 --- a/examples/charge_density/pw_nspin2_Fe/INPUT +++ b/examples/charge_density/pw_nspin2_Fe/INPUT @@ -13,7 +13,7 @@ basis_type pw ks_solver cg smearing_method gaussian -smearing_sigma 0.07 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.5 diff --git a/examples/compensating_charge/Pt-slab/INPUT b/examples/compensating_charge/Pt-slab/INPUT index ca09c59de1..1e603e6fea 100644 --- a/examples/compensating_charge/Pt-slab/INPUT +++ b/examples/compensating_charge/Pt-slab/INPUT @@ -10,7 +10,7 @@ scf_thr 1.0e-7 basis_type pw gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.1 diff --git a/examples/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT index 38f5ecc339..2d070f30ff 100644 --- a/examples/deepks/lcao_CsPbI3/INPUT +++ b/examples/deepks/lcao_CsPbI3/INPUT @@ -7,7 +7,7 @@ calculation scf symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-7 scf_nmax 50 @@ -17,7 +17,7 @@ kspacing 0.1 ### Abacus will generate KPT file when kspacing is us #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.015 +smearing_sigma 0.0015 #Parameters (5.Mixing) mixing_type broyden @@ -32,4 +32,6 @@ lspinorb 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/deepks/lcao_H2O/INPUT b/examples/deepks/lcao_H2O/INPUT index 9ef48e3f8c..ea99ce03b3 100644 --- a/examples/deepks/lcao_H2O/INPUT +++ b/examples/deepks/lcao_H2O/INPUT @@ -8,7 +8,7 @@ nbands 16 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 5 @@ -18,7 +18,7 @@ gamma_only 0 #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -33,4 +33,6 @@ deepks_model model.ptg deepks_bandgap 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/deepks/pw_H2O/INPUT b/examples/deepks/pw_H2O/INPUT index 0adf02ebd6..8755af3338 100644 --- a/examples/deepks/pw_H2O/INPUT +++ b/examples/deepks/pw_H2O/INPUT @@ -18,7 +18,7 @@ gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.1 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden diff --git a/examples/density_matrix/lcao_nspin1_Si2/INPUT b/examples/density_matrix/lcao_nspin1_Si2/INPUT index 61d89231ec..0e0cf86d34 100644 --- a/examples/density_matrix/lcao_nspin1_Si2/INPUT +++ b/examples/density_matrix/lcao_nspin1_Si2/INPUT @@ -8,7 +8,7 @@ nbands 16 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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) @@ -16,4 +16,6 @@ gamma_only 1 out_dm 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/dft_plus_u/NiO/INPUT b/examples/dft_plus_u/NiO/INPUT index 67c78ea6b4..cccad64e87 100644 --- a/examples/dft_plus_u/NiO/INPUT +++ b/examples/dft_plus_u/NiO/INPUT @@ -7,12 +7,12 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB calculation scf -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.05 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.4 #mixing_gg0 1.5 @@ -33,4 +33,6 @@ out_chg 1 out_mul 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/electric_field/Pt-slab/INPUT b/examples/electric_field/Pt-slab/INPUT index 1c132ff803..8a23e9279c 100644 --- a/examples/electric_field/Pt-slab/INPUT +++ b/examples/electric_field/Pt-slab/INPUT @@ -10,7 +10,7 @@ scf_thr 1.0e-7 basis_type pw gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.1 diff --git a/examples/electrostatic_potential/lcao_Si/INPUT b/examples/electrostatic_potential/lcao_Si/INPUT index d7ab1f35a5..80f7dff06a 100644 --- a/examples/electrostatic_potential/lcao_Si/INPUT +++ b/examples/electrostatic_potential/lcao_Si/INPUT @@ -3,17 +3,19 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.015 +smearing_sigma 0.01 mixing_type broyden mixing_beta 0.4 out_pot 2 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/fixed_occupations/INPUT b/examples/fixed_occupations/INPUT index d7c4e63a27..edd549d0cc 100644 --- a/examples/fixed_occupations/INPUT +++ b/examples/fixed_occupations/INPUT @@ -1,5 +1,5 @@ INPUT_PARAMETERS -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] nbands 220 scf_nmax 400 scf_thr 1e-08 @@ -24,4 +24,6 @@ suffix autotest calculation relax -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/gpu/si16_lcao/INPUT b/examples/gpu/si16_lcao/INPUT index 1d3534d4c0..1c1c9948d8 100644 --- a/examples/gpu/si16_lcao/INPUT +++ b/examples/gpu/si16_lcao/INPUT @@ -11,7 +11,7 @@ ks_solver cusolver # if not set, the default ks_solver is cusolver, symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 @@ -22,11 +22,13 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden mixing_beta 0.3 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/gpu/si16_pw/INPUT b/examples/gpu/si16_pw/INPUT index 889b48ab79..67e75edbca 100644 --- a/examples/gpu/si16_pw/INPUT +++ b/examples/gpu/si16_pw/INPUT @@ -17,7 +17,7 @@ basis_type pw #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden diff --git a/examples/hefei-namd/INPUT b/examples/hefei-namd/INPUT index 426c40b935..1b496eb305 100644 --- a/examples/hefei-namd/INPUT +++ b/examples/hefei-namd/INPUT @@ -7,7 +7,7 @@ INPUT_PARAMETERS calculation md #Parameters (Accuracy) - ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. + ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_nmax 20 basis_type lcao @@ -37,4 +37,6 @@ INPUT_PARAMETERS dmax 0.01 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/hse/lcao_Si2/INPUT b/examples/hse/lcao_Si2/INPUT index 876a5b183b..e95857f145 100644 --- a/examples/hse/lcao_Si2/INPUT +++ b/examples/hse/lcao_Si2/INPUT @@ -6,7 +6,7 @@ nspin 1 calculation scf basis_type lcao ks_solver genelpa -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 @@ -18,4 +18,6 @@ mixing_beta 0.4 dft_functional hse -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/implicit_solvation_model/Pt-slab/INPUT b/examples/implicit_solvation_model/Pt-slab/INPUT index 2f6b722826..2806b207b5 100644 --- a/examples/implicit_solvation_model/Pt-slab/INPUT +++ b/examples/implicit_solvation_model/Pt-slab/INPUT @@ -10,7 +10,7 @@ scf_thr 1.0e-7 basis_type pw gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.1 diff --git a/examples/interface_ShengBTE/LCAO/2nd/INPUT b/examples/interface_ShengBTE/LCAO/2nd/INPUT index 8499c5596d..d958881645 100644 --- a/examples/interface_ShengBTE/LCAO/2nd/INPUT +++ b/examples/interface_ShengBTE/LCAO/2nd/INPUT @@ -12,18 +12,20 @@ cal_force 1 cal_stress 1 #Parameters (Accuracy) -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.015 +smearing_sigma 0.01 mixing_type broyden mixing_beta 0.7 stru_file STRU-001 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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 index df988ddc33..df90f0dccd 100644 --- a/examples/interface_ShengBTE/PW/2nd/INPUT +++ b/examples/interface_ShengBTE/PW/2nd/INPUT @@ -18,7 +18,7 @@ scf_nmax 100 basis_type pw ks_solver cg smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.01 mixing_type broyden mixing_beta 0.7 diff --git a/examples/interface_dpgen/autotest/INPUT b/examples/interface_dpgen/autotest/INPUT index 4fcf5f6696..53c640b477 100644 --- a/examples/interface_dpgen/autotest/INPUT +++ b/examples/interface_dpgen/autotest/INPUT @@ -3,11 +3,11 @@ INPUT_PARAMETERS calculation cell-relax pseudo_rcut 10.0 pseudo_mesh 1 -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.015 +smearing_sigma 0.01 mixing_type broyden mixing_beta 0.7 scf_nmax 100 @@ -21,4 +21,6 @@ stress_thr 0.01 out_stru 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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 b/examples/interface_dpgen/init_and_run/INPUT index 47164da0d1..8d717c73a1 100644 --- a/examples/interface_dpgen/init_and_run/INPUT +++ b/examples/interface_dpgen/init_and_run/INPUT @@ -16,7 +16,7 @@ basis_type pw #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden diff --git a/examples/interface_phonopy/INPUT b/examples/interface_phonopy/INPUT index 72a11ef1eb..34a65ae501 100644 --- a/examples/interface_phonopy/INPUT +++ b/examples/interface_phonopy/INPUT @@ -5,7 +5,7 @@ calculation scf symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 @@ -15,7 +15,7 @@ basis_type lcao #kspacing 0.06 ### Abacus will generate KPT file when kspacing is used. #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.01 #Parameters (5.Mixing) mixing_type broyden @@ -25,4 +25,6 @@ pseudo_mesh 1 pseudo_rcut 10.0 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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 b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT index c31fa2c982..cfbf1c4125 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB ntype 1 -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] nbands 12 calculation nscf scf_nmax 50 @@ -18,4 +18,6 @@ basis_type lcao -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT index e4575e5dba..1c4c008845 100644 --- a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT @@ -8,7 +8,7 @@ nbands 4 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -19,7 +19,7 @@ nspin 2 #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type pulay @@ -39,4 +39,6 @@ aims_nbasis 5 read_file_dir aims-files -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/lr-tddft/lcao_H2O/INPUT b/examples/lr-tddft/lcao_H2O/INPUT index c75c498e78..5745595550 100644 --- a/examples/lr-tddft/lcao_H2O/INPUT +++ b/examples/lr-tddft/lcao_H2O/INPUT @@ -8,7 +8,7 @@ nbands 23 symmetry -1 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -18,7 +18,7 @@ gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type pulay @@ -40,4 +40,6 @@ nvirt 19 abs_wavelen_range 40 180 abs_broadening 0.01 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/lr-tddft/lcao_Si2/INPUT b/examples/lr-tddft/lcao_Si2/INPUT index b77114e0f6..11c9123140 100644 --- a/examples/lr-tddft/lcao_Si2/INPUT +++ b/examples/lr-tddft/lcao_Si2/INPUT @@ -8,7 +8,7 @@ nbands 23 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -18,7 +18,7 @@ gamma_only 0 #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type pulay @@ -39,4 +39,6 @@ nvirt 19 abs_wavelen_range 100 175 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/matrix_hs/out_hs2_multik/INPUT b/examples/matrix_hs/out_hs2_multik/INPUT index 92314c58a5..148f93286c 100644 --- a/examples/matrix_hs/out_hs2_multik/INPUT +++ b/examples/matrix_hs/out_hs2_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 1 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden @@ -28,4 +28,6 @@ out_mat_hs2 1 ks_solver genelpa -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/matrix_hs/out_hs_gammaonly/INPUT b/examples/matrix_hs/out_hs_gammaonly/INPUT index 89d8d7df7b..8007dd4c18 100644 --- a/examples/matrix_hs/out_hs_gammaonly/INPUT +++ b/examples/matrix_hs/out_hs_gammaonly/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -19,7 +19,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 out_mat_hs 1 @@ -31,4 +31,6 @@ mixing_gg0 1.5 ks_solver genelpa -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/matrix_hs/out_hs_multik/INPUT b/examples/matrix_hs/out_hs_multik/INPUT index bd84d43647..3b808c4306 100644 --- a/examples/matrix_hs/out_hs_multik/INPUT +++ b/examples/matrix_hs/out_hs_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden @@ -28,4 +28,6 @@ out_mat_hs 1 ks_solver genelpa -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/matrix_hs/out_s_multik/INPUT b/examples/matrix_hs/out_s_multik/INPUT index f6e285e612..551bd2e5d7 100644 --- a/examples/matrix_hs/out_s_multik/INPUT +++ b/examples/matrix_hs/out_s_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 1 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden @@ -28,4 +28,6 @@ out_mat_hs 1 ks_solver genelpa -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/mulliken/lcao_Si2/INPUT b/examples/mulliken/lcao_Si2/INPUT index acd9c37797..d89f92c386 100644 --- a/examples/mulliken/lcao_Si2/INPUT +++ b/examples/mulliken/lcao_Si2/INPUT @@ -3,11 +3,13 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/noncollinear/BCC_Fe_NC_ground_state/INPUT b/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT index 71453ec7a9..1378743203 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/INPUT @@ -3,12 +3,12 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB suffix ABACUS calculation scf -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.07 +smearing_sigma 0.015 mixing_type pulay mixing_ndim 10 mixing_beta 0.1 @@ -21,4 +21,6 @@ lspinorb true out_mul true -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/pexsi/md_Si8/INPUT b/examples/pexsi/md_Si8/INPUT index 978b22dee6..586cecbc52 100644 --- a/examples/pexsi/md_Si8/INPUT +++ b/examples/pexsi/md_Si8/INPUT @@ -8,7 +8,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-5 scf_nmax 100 @@ -32,4 +32,6 @@ md_tfirst 300 md_tfreq 0.025 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/pexsi/scf_Si64/INPUT b/examples/pexsi/scf_Si64/INPUT index f2391ecb37..c4203536e7 100755 --- a/examples/pexsi/scf_Si64/INPUT +++ b/examples/pexsi/scf_Si64/INPUT @@ -11,7 +11,7 @@ basis_type lcao gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. symmetry 0 -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] lcao_dr 1e-3 scf_nmax 20 @@ -19,4 +19,6 @@ ks_solver pexsi pexsi_npole 40 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/pexsi/scf_spin_Fe2/INPUT b/examples/pexsi/scf_spin_Fe2/INPUT index c63ddf1212..9ab365aea1 100644 --- a/examples/pexsi/scf_spin_Fe2/INPUT +++ b/examples/pexsi/scf_spin_Fe2/INPUT @@ -3,7 +3,7 @@ suffix autotest #nbands 40 calculation scf -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 @@ -22,4 +22,6 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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_gammaonly_Si2/INPUT b/examples/relax/lcao_gammaonly_Si2/INPUT index 468b02b0dd..5c6a51b1e8 100644 --- a/examples/relax/lcao_gammaonly_Si2/INPUT +++ b/examples/relax/lcao_gammaonly_Si2/INPUT @@ -4,18 +4,20 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB nbands 16 #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.015 +smearing_sigma 0.01 calculation relax relax_nmax 50 force_thr_ev 1.0e-3 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/pw_al/INPUT b/examples/relax/pw_al/INPUT index abf33a5d6c..f34dc6c396 100644 --- a/examples/relax/pw_al/INPUT +++ b/examples/relax/pw_al/INPUT @@ -13,7 +13,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calcu basis_type pw ks_solver cg smearing_method gaussian -smearing_sigma 0.015 +smearing_sigma 0.01 mixing_type broyden mixing_beta 0.7 scf_thr 1e-08 diff --git a/examples/scf/lcao_Cu/INPUT b/examples/scf/lcao_Cu/INPUT index c55df3cd57..f62917f8cd 100644 --- a/examples/scf/lcao_Cu/INPUT +++ b/examples/scf/lcao_Cu/INPUT @@ -4,12 +4,13 @@ orbital_dir ../../../tests/PP_ORB nbands 10 calculation scf -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 100 +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 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.4 @@ -18,4 +19,6 @@ basis_type lcao gamma_only 0 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/scf/lcao_Si2/INPUT b/examples/scf/lcao_Si2/INPUT index ed0d6cc66f..595aec4f47 100644 --- a/examples/scf/lcao_Si2/INPUT +++ b/examples/scf/lcao_Si2/INPUT @@ -3,10 +3,12 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/scf/lcao_ZnO/INPUT b/examples/scf/lcao_ZnO/INPUT index ef54f123a6..60422b93aa 100644 --- a/examples/scf/lcao_ZnO/INPUT +++ b/examples/scf/lcao_ZnO/INPUT @@ -4,12 +4,12 @@ orbital_dir ../../../tests/PP_ORB nbands 24 calculation scf -ecutwfc 120 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.4 @@ -19,4 +19,6 @@ gamma_only 0 symmetry 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/spin_polarized/AFM/INPUT b/examples/spin_polarized/AFM/INPUT index d7f32ff195..1eb2d8d3f4 100644 --- a/examples/spin_polarized/AFM/INPUT +++ b/examples/spin_polarized/AFM/INPUT @@ -3,12 +3,12 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB suffix ABACUS calculation scf -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.07 +smearing_sigma 0.015 mixing_type pulay mixing_ndim 10 mixing_beta 0.1 @@ -19,4 +19,6 @@ nspin 2 out_mul true -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/spin_polarized/ATOM/INPUT b/examples/spin_polarized/ATOM/INPUT index 3c94fdf987..33c4392d4b 100644 --- a/examples/spin_polarized/ATOM/INPUT +++ b/examples/spin_polarized/ATOM/INPUT @@ -16,7 +16,7 @@ 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 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 @@ -27,7 +27,7 @@ gamma_only 1 # 0/1, replace KPT #Parameters (4.Smearing) smearing_method gau # mp/gau/fd/fixed, mp for metal gau for semicon -smearing_sigma 0.015 +smearing_sigma 0.001 # Rydberg, 0.002 for mp 0.001 for gau #Parameters (5.Mixing) mixing_type broyden # pulay/broyden @@ -55,4 +55,6 @@ out_mul 1 # print Mulliken charge and mag of atom in mulliken.txt # restart_load false -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/spin_polarized/FM/INPUT b/examples/spin_polarized/FM/INPUT index d7f32ff195..1eb2d8d3f4 100644 --- a/examples/spin_polarized/FM/INPUT +++ b/examples/spin_polarized/FM/INPUT @@ -3,12 +3,12 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB suffix ABACUS calculation scf -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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 0.07 +smearing_sigma 0.015 mixing_type pulay mixing_ndim 10 mixing_beta 0.1 @@ -19,4 +19,6 @@ nspin 2 out_mul true -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/tddft/Absoption_spectrum/H2_length/INPUT b/examples/tddft/Absoption_spectrum/H2_length/INPUT index d731ede258..e586030e33 100644 --- a/examples/tddft/Absoption_spectrum/H2_length/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_length/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -45,4 +45,6 @@ out_efield 1 out_dipole 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/tddft/Absoption_spectrum/H2_velocity/INPUT b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT index ca73491101..370752661f 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -47,4 +47,6 @@ out_efield 1 out_dipole 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/ultrasoft/bcc_Fe/INPUT b/examples/ultrasoft/bcc_Fe/INPUT index b774afb4a9..f930aa7b6b 100644 --- a/examples/ultrasoft/bcc_Fe/INPUT +++ b/examples/ultrasoft/bcc_Fe/INPUT @@ -18,7 +18,7 @@ basis_type pw #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #parameters (5.Mixing) mixing_type pulay 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 index 73bce8835b..9482a72b92 100644 --- 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 @@ -8,7 +8,7 @@ pseudo_type upf calculation scf #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -22,11 +22,13 @@ gamma_only 0 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #cal_stress 1 #cell_factor 10 #stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/01-10.21a0/INPUT index 051c2ab36d..2e3648488f 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -23,11 +23,13 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/02-10.00a0/INPUT index 051c2ab36d..2e3648488f 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -23,11 +23,13 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/03-10.40a0/INPUT index 051c2ab36d..2e3648488f 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -23,11 +23,13 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/04-10.21a0-0.01atom1/INPUT index 051c2ab36d..2e3648488f 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -23,11 +23,13 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/lcao-basis/05-10.21a0-0.51a/INPUT index 051c2ab36d..2e3648488f 100644 --- 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 @@ -9,7 +9,7 @@ pseudo_type upf calculation relax #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -23,11 +23,13 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/a-Si2_diamond/pw-basis/00-Fit/INPUT index 60fb5ec10c..ccb548ca5d 100644 --- 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 @@ -23,7 +23,7 @@ gamma_only 0 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #cal_stress 1 #cell_factor 10 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 index 9d55e79749..5501bfa7ea 100644 --- 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 @@ -23,7 +23,7 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 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 index 10e36f4fbd..3ec66fffa0 100644 --- 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 @@ -23,7 +23,7 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 diff --git 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 index 9d55e79749..5501bfa7ea 100644 --- 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 @@ -23,7 +23,7 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 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 index 9d55e79749..5501bfa7ea 100644 --- 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 @@ -23,7 +23,7 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 diff --git 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 index 9d55e79749..5501bfa7ea 100644 --- 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 @@ -23,7 +23,7 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 #cell_factor 10 diff --git a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT index e32aad118e..a7ec40c7ae 100644 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/lcao-basis/INPUT @@ -20,9 +20,9 @@ relax_method cg stress_thr 0.000001 smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #Parameters (3.PW) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -40,4 +40,6 @@ mixing_beta 0.4 #init_wfc random -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT index 06c9075a24..0adc6d120a 100644 --- a/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/b-Al_PrimCell/pw-basis/INPUT @@ -20,7 +20,7 @@ out_chg 1 stress_thr 0.000001 smearing_method gaussian -smearing_sigma 0.02 +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 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 index 15f040a037..db63b7d600 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/lcao-basis/INPUT @@ -9,7 +9,7 @@ pseudo_dir ./ calculation relax #Parameters (3.PW) -ecutwfc 200 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 200 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 100 @@ -23,10 +23,12 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 stress_thr 1e-6 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/INPUT b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT index 8f4ea2634d..82323828ca 100644 --- a/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT +++ b/examples/vc-Si-Al-Nacl-example/c-NaCl/pw-basis/INPUT @@ -23,7 +23,7 @@ force_thr_ev 0.001 #Parameters (6.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 cal_stress 1 stress_thr 1e-6 diff --git a/examples/wfc/lcao_scf_Si2/INPUT b/examples/wfc/lcao_scf_Si2/INPUT index 784b3a218e..97c5e305c9 100644 --- a/examples/wfc/lcao_scf_Si2/INPUT +++ b/examples/wfc/lcao_scf_Si2/INPUT @@ -8,11 +8,13 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +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]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [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/wfc/pw_scf_Al/INPUT b/examples/wfc/pw_scf_Al/INPUT index 20b5ef904f..36b30243ac 100644 --- a/examples/wfc/pw_scf_Al/INPUT +++ b/examples/wfc/pw_scf_Al/INPUT @@ -9,7 +9,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensur scf_thr 1.0e-8 // about iteration scf_nmax 100 smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.01 #Parameters (File) out_wfc_pw 1 out_wfc_r 1 From bf5762cba32705f7d149aed70a5edde305970558 Mon Sep 17 00:00:00 2001 From: jie_bao Date: Thu, 14 Nov 2024 15:00:07 +0800 Subject: [PATCH 5/8] adding more explanations in example INPUT and KPT files --- examples/bsse/water/INPUT | 4 +++- examples/bsse/water/KPT | 1 + examples/bsse/water/README | 10 +++++----- examples/compensating_charge/Pt-slab/INPUT | 2 +- examples/deepks/lcao_CsPbI3/INPUT | 2 +- examples/deepks/pw_H2O/INPUT | 2 +- examples/deepks/pw_H2O/KPT | 4 +--- examples/electric_field/Pt-slab/INPUT | 2 +- examples/fixed_occupations/INPUT | 2 +- examples/gpu/si16_lcao/INPUT | 2 +- examples/gpu/si16_lcao/KPT | 4 +--- examples/hefei-namd/INPUT | 2 +- examples/implicit_solvation_model/Pt-slab/INPUT | 2 +- examples/interface_dpgen/autotest/INPUT | 2 +- examples/interface_phonopy/INPUT | 2 +- examples/interface_phonopy/KPT | 4 +--- examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT | 2 +- examples/lr-tddft/H2-RI-J-aims-benchmark/KPT | 1 + examples/lr-tddft/lcao_H2O/INPUT | 2 +- examples/matrix_hs/out_hs_gammaonly/INPUT | 2 +- examples/matrix_hs/out_hs_gammaonly/KPT | 1 + examples/pexsi/md_Si8/INPUT | 2 +- examples/pexsi/md_Si8/KPT | 1 + examples/pexsi/scf_Si64/INPUT | 2 +- examples/pexsi/scf_Si64/KPT | 4 +--- examples/pexsi/scf_spin_Fe2/INPUT | 2 +- examples/pexsi/scf_spin_Fe2/KPT | 1 + examples/relax/pw_al/INPUT | 2 +- examples/relax/pw_al/KPT | 1 + examples/spin_polarized/ATOM/INPUT | 2 +- examples/spin_polarized/ATOM/KPT | 4 +--- 31 files changed, 37 insertions(+), 39 deletions(-) diff --git a/examples/bsse/water/INPUT b/examples/bsse/water/INPUT index 68d83442f5..3f17083efc 100644 --- a/examples/bsse/water/INPUT +++ b/examples/bsse/water/INPUT @@ -1,3 +1,5 @@ +#note that this is the input of using counterpoise to correct the BSSE error +# INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB @@ -8,7 +10,7 @@ scf_nmax 100 scf_thr 1e-6 basis_type lcao -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. smearing_method gauss smearing_sigma 0.015 diff --git a/examples/bsse/water/KPT b/examples/bsse/water/KPT index c289c0158a..da8500ebdb 100644 --- a/examples/bsse/water/KPT +++ b/examples/bsse/water/KPT @@ -2,3 +2,4 @@ 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/bsse/water/README b/examples/bsse/water/README index b9f0513693..4447b8ba17 100644 --- a/examples/bsse/water/README +++ b/examples/bsse/water/README @@ -1,12 +1,12 @@ example showcasing how to use BSSE correction to calculate formation energy of water STRU_0 : used along with ntype = 2;normal calculation of water molecule (E_h2o) - obtained total energy of -466.4838149140513 eV + obtained total energy of -466.1225988776397 eV STRU_1 : used along with ntype = 2;calculation of single O atom (E_o) - obtained total energy of -427.9084406198214 eV + obtained total energy of -427.6271689751553 eV STRU_2 : used along with ntype = 3;calculation of 1st H atom (E_h1) - obtained total energy of -12.59853381731160 eV + obtained total energy of -12.58872469295076 eV STRU_3 : used along with ntype = 3;calculation of 2nd H atom (E_h2) - obtained total energy of -12.59853378720844 eV + obtained total energy of -12.58872446212924 eV Thus, the formation energy is given by: -E_h2o - (E_o + E_h1 + E_h2) ~ -13.38 eV +E_h2o - (E_o + E_h1 + E_h2) ~ -13.32 eV diff --git a/examples/compensating_charge/Pt-slab/INPUT b/examples/compensating_charge/Pt-slab/INPUT index 1e603e6fea..bc3f1819fe 100644 --- a/examples/compensating_charge/Pt-slab/INPUT +++ b/examples/compensating_charge/Pt-slab/INPUT @@ -8,7 +8,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is scf_nmax 200 scf_thr 1.0e-7 basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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 diff --git a/examples/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT index 2d070f30ff..95219a13fd 100644 --- a/examples/deepks/lcao_CsPbI3/INPUT +++ b/examples/deepks/lcao_CsPbI3/INPUT @@ -13,7 +13,7 @@ scf_nmax 50 #Parameters (3.Basis) basis_type lcao -kspacing 0.1 ### Abacus will generate KPT file when kspacing is used. +kspacing 0.1 ### Abacus will generate/overwrite a KPT file when kspacing is used. #Parameters (4.Smearing) smearing_method gaussian diff --git a/examples/deepks/pw_H2O/INPUT b/examples/deepks/pw_H2O/INPUT index 8755af3338..f0ae746b3b 100644 --- a/examples/deepks/pw_H2O/INPUT +++ b/examples/deepks/pw_H2O/INPUT @@ -14,7 +14,7 @@ scf_nmax 50 #Parameters (3.Basis) basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. #Parameters (4.Smearing) smearing_method gaussian diff --git a/examples/deepks/pw_H2O/KPT b/examples/deepks/pw_H2O/KPT index e583e6e418..da8500ebdb 100644 --- a/examples/deepks/pw_H2O/KPT +++ b/examples/deepks/pw_H2O/KPT @@ -2,6 +2,4 @@ K_POINTS 0 Gamma 1 1 1 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. +###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 diff --git a/examples/electric_field/Pt-slab/INPUT b/examples/electric_field/Pt-slab/INPUT index 8a23e9279c..450c7f0fda 100644 --- a/examples/electric_field/Pt-slab/INPUT +++ b/examples/electric_field/Pt-slab/INPUT @@ -8,7 +8,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is scf_nmax 200 scf_thr 1.0e-7 basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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 diff --git a/examples/fixed_occupations/INPUT b/examples/fixed_occupations/INPUT index edd549d0cc..fe015ce0cd 100644 --- a/examples/fixed_occupations/INPUT +++ b/examples/fixed_occupations/INPUT @@ -12,7 +12,7 @@ pseudo_dir ../../tests/PP_ORB orbital_dir ../../tests/PP_ORB nspin 2 nelec 254 -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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 diff --git a/examples/gpu/si16_lcao/INPUT b/examples/gpu/si16_lcao/INPUT index 1c1c9948d8..1ecbd7e13a 100644 --- a/examples/gpu/si16_lcao/INPUT +++ b/examples/gpu/si16_lcao/INPUT @@ -3,7 +3,7 @@ INPUT_PARAMETERS suffix autotest calculation scf device gpu -gamma_only 1 # GPU acceleration currently only support gamma_only set to 1. ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 # GPU acceleration currently only support gamma_only set to 1. ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. ks_solver cusolver # if not set, the default ks_solver is cusolver, # you can also choose genelpa or scalapack_gvx. diff --git a/examples/gpu/si16_lcao/KPT b/examples/gpu/si16_lcao/KPT index e583e6e418..da8500ebdb 100644 --- a/examples/gpu/si16_lcao/KPT +++ b/examples/gpu/si16_lcao/KPT @@ -2,6 +2,4 @@ K_POINTS 0 Gamma 1 1 1 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. +###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 diff --git a/examples/hefei-namd/INPUT b/examples/hefei-namd/INPUT index 1b496eb305..f7d7a5b826 100644 --- a/examples/hefei-namd/INPUT +++ b/examples/hefei-namd/INPUT @@ -29,7 +29,7 @@ INPUT_PARAMETERS read_file_dir ./ - gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. + 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 diff --git a/examples/implicit_solvation_model/Pt-slab/INPUT b/examples/implicit_solvation_model/Pt-slab/INPUT index 2806b207b5..498622e133 100644 --- a/examples/implicit_solvation_model/Pt-slab/INPUT +++ b/examples/implicit_solvation_model/Pt-slab/INPUT @@ -8,7 +8,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is scf_nmax 200 scf_thr 1.0e-7 basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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 diff --git a/examples/interface_dpgen/autotest/INPUT b/examples/interface_dpgen/autotest/INPUT index 53c640b477..01da910f27 100644 --- a/examples/interface_dpgen/autotest/INPUT +++ b/examples/interface_dpgen/autotest/INPUT @@ -12,7 +12,7 @@ mixing_type broyden mixing_beta 0.7 scf_nmax 100 scf_thr 1e-08 -kspacing 0.04 ### Abacus will generate KPT file when kspacing is used. +kspacing 0.04 ### Abacus will generate/overwrite a KPT file when kspacing is used. relax_nmax 100 cal_force 1 force_thr 0.001 diff --git a/examples/interface_phonopy/INPUT b/examples/interface_phonopy/INPUT index 34a65ae501..3cd0d6b270 100644 --- a/examples/interface_phonopy/INPUT +++ b/examples/interface_phonopy/INPUT @@ -12,7 +12,7 @@ cal_force 1 cal_stress 1 #Parameters (3.Basis) basis_type lcao -#kspacing 0.06 ### Abacus will generate KPT file when kspacing is used. +#kspacing 0.06 ### Abacus will generate/overwrite a KPT file when kspacing is used. #Parameters (4.Smearing) smearing_method gauss smearing_sigma 0.01 diff --git a/examples/interface_phonopy/KPT b/examples/interface_phonopy/KPT index 498f59f635..b666bee982 100644 --- a/examples/interface_phonopy/KPT +++ b/examples/interface_phonopy/KPT @@ -2,6 +2,4 @@ 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. +###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT index 1c4c008845..3098a45fb1 100644 --- a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT @@ -14,7 +14,7 @@ scf_nmax 100 #Parameters (3.Basis) basis_type lcao -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. nspin 2 #Parameters (4.Smearing) diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT b/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT index c289c0158a..da8500ebdb 100644 --- a/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT @@ -2,3 +2,4 @@ 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/lr-tddft/lcao_H2O/INPUT b/examples/lr-tddft/lcao_H2O/INPUT index 5745595550..8e7164ae66 100644 --- a/examples/lr-tddft/lcao_H2O/INPUT +++ b/examples/lr-tddft/lcao_H2O/INPUT @@ -14,7 +14,7 @@ scf_nmax 100 #Parameters (3.Basis) basis_type lcao -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. #Parameters (4.Smearing) smearing_method gaussian diff --git a/examples/matrix_hs/out_hs_gammaonly/INPUT b/examples/matrix_hs/out_hs_gammaonly/INPUT index 8007dd4c18..9e64491f7c 100644 --- a/examples/matrix_hs/out_hs_gammaonly/INPUT +++ b/examples/matrix_hs/out_hs_gammaonly/INPUT @@ -6,7 +6,7 @@ nbands 16 symmetry 1 pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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] diff --git a/examples/matrix_hs/out_hs_gammaonly/KPT b/examples/matrix_hs/out_hs_gammaonly/KPT index c289c0158a..da8500ebdb 100644 --- a/examples/matrix_hs/out_hs_gammaonly/KPT +++ b/examples/matrix_hs/out_hs_gammaonly/KPT @@ -2,3 +2,4 @@ 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/pexsi/md_Si8/INPUT b/examples/pexsi/md_Si8/INPUT index 586cecbc52..b5259c2db6 100644 --- a/examples/pexsi/md_Si8/INPUT +++ b/examples/pexsi/md_Si8/INPUT @@ -15,7 +15,7 @@ scf_nmax 100 #Parameters (3.Basis) basis_type lcao ks_solver pexsi -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. #Parameters (5.Mixing) mixing_type broyden diff --git a/examples/pexsi/md_Si8/KPT b/examples/pexsi/md_Si8/KPT index c289c0158a..da8500ebdb 100644 --- a/examples/pexsi/md_Si8/KPT +++ b/examples/pexsi/md_Si8/KPT @@ -2,3 +2,4 @@ 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/pexsi/scf_Si64/INPUT b/examples/pexsi/scf_Si64/INPUT index c4203536e7..c5f80b9a64 100755 --- a/examples/pexsi/scf_Si64/INPUT +++ b/examples/pexsi/scf_Si64/INPUT @@ -8,7 +8,7 @@ orbital_dir ../../../tests/PP_ORB calculation scf mixing_beta 0.4 basis_type lcao -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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] diff --git a/examples/pexsi/scf_Si64/KPT b/examples/pexsi/scf_Si64/KPT index e583e6e418..da8500ebdb 100644 --- a/examples/pexsi/scf_Si64/KPT +++ b/examples/pexsi/scf_Si64/KPT @@ -2,6 +2,4 @@ K_POINTS 0 Gamma 1 1 1 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. +###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 diff --git a/examples/pexsi/scf_spin_Fe2/INPUT b/examples/pexsi/scf_spin_Fe2/INPUT index 9ab365aea1..e69be14319 100644 --- a/examples/pexsi/scf_spin_Fe2/INPUT +++ b/examples/pexsi/scf_spin_Fe2/INPUT @@ -15,7 +15,7 @@ ks_solver pexsi pexsi_temp 0.1 pexsi_npole 80 basis_type lcao -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +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 diff --git a/examples/pexsi/scf_spin_Fe2/KPT b/examples/pexsi/scf_spin_Fe2/KPT index c289c0158a..da8500ebdb 100644 --- a/examples/pexsi/scf_spin_Fe2/KPT +++ b/examples/pexsi/scf_spin_Fe2/KPT @@ -2,3 +2,4 @@ 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/relax/pw_al/INPUT b/examples/relax/pw_al/INPUT index f34dc6c396..21b1d7f999 100644 --- a/examples/relax/pw_al/INPUT +++ b/examples/relax/pw_al/INPUT @@ -19,7 +19,7 @@ mixing_beta 0.7 scf_thr 1e-08 cal_force 1 cal_stress 1 -kspacing 0.12 ### Abacus will generate KPT file when kspacing is used. +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 diff --git a/examples/relax/pw_al/KPT b/examples/relax/pw_al/KPT index 2f10e5a1bc..92ecab61b3 100644 --- a/examples/relax/pw_al/KPT +++ b/examples/relax/pw_al/KPT @@ -2,3 +2,4 @@ K_POINTS 0 Gamma 7 7 7 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/spin_polarized/ATOM/INPUT b/examples/spin_polarized/ATOM/INPUT index 33c4392d4b..aa1145a759 100644 --- a/examples/spin_polarized/ATOM/INPUT +++ b/examples/spin_polarized/ATOM/INPUT @@ -22,7 +22,7 @@ scf_nmax 100 #Parameters (3.Basis) basis_type lcao # lcao or pw -# kspacing 0.25 # replace KPT ### Abacus will generate KPT file when kspacing is used. +# 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) diff --git a/examples/spin_polarized/ATOM/KPT b/examples/spin_polarized/ATOM/KPT index e583e6e418..da8500ebdb 100644 --- a/examples/spin_polarized/ATOM/KPT +++ b/examples/spin_polarized/ATOM/KPT @@ -2,6 +2,4 @@ K_POINTS 0 Gamma 1 1 1 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. +###This file will be overwritten by Abacus because either kspacing is used or gamma_only is set to 1 From 4b9ba3a0f315b75aea8b91d0f0eae1d1b438d0c6 Mon Sep 17 00:00:00 2001 From: jie_bao Date: Thu, 14 Nov 2024 15:10:16 +0800 Subject: [PATCH 6/8] minor change of English --- examples/band/lcao_Si2/run.sh | 4 +- examples/band/lcao_Si2/run.sh | 29 +++++++++ examples/band/pw_Al/run.sh | 4 +- examples/band/pw_Al/run.sh | 27 +++++++++ examples/berryphase/lcao_PbTiO3/run.sh | 4 +- examples/berryphase/lcao_PbTiO3/run.sh | 29 +++++++++ examples/berryphase/pw_PbTiO3/run.sh | 4 +- examples/berryphase/pw_PbTiO3/run.sh | 27 +++++++++ examples/bravais_lattice/fcc_SiO2/run.sh | 4 +- examples/bravais_lattice/fcc_SiO2/run.sh | 18 ++++++ .../bravais_lattice/hexagonal_MoS2/run.sh | 4 +- .../bravais_lattice/hexagonal_MoS2/run.sh | 18 ++++++ examples/bravais_lattice/so_SnTe/run.sh | 4 +- examples/bravais_lattice/so_SnTe/run.sh | 18 ++++++ examples/bsse/water/INPUT | 2 +- examples/bsse/water/run.sh | 4 +- examples/bsse/water/run.sh | 59 +++++++++++++++++++ .../charge_density/lcao_nspin1_Si2/run.sh | 4 +- .../charge_density/lcao_nspin1_Si2/run.sh | 19 ++++++ examples/charge_density/pw_nspin1_Al/run.sh | 4 +- examples/charge_density/pw_nspin1_Al/run.sh | 19 ++++++ examples/charge_density/pw_nspin2_Fe/run.sh | 4 +- examples/charge_density/pw_nspin2_Fe/run.sh | 20 +++++++ examples/charge_mixing/pw_Al/run.sh | 4 +- examples/charge_mixing/pw_Al/run.sh | 40 +++++++++++++ examples/compensating_charge/Pt-slab/run.sh | 4 +- examples/compensating_charge/Pt-slab/run.sh | 20 +++++++ examples/deepks/lcao_CsPbI3/run.sh | 4 +- examples/deepks/lcao_CsPbI3/run.sh | 18 ++++++ examples/deepks/lcao_H2O/run.sh | 4 +- examples/deepks/lcao_H2O/run.sh | 18 ++++++ examples/deepks/pw_H2O/run.sh | 4 +- examples/deepks/pw_H2O/run.sh | 18 ++++++ .../density_matrix/lcao_nspin1_Si2/run.sh | 4 +- .../density_matrix/lcao_nspin1_Si2/run.sh | 21 +++++++ examples/dft_plus_u/NiO/run.sh | 4 +- examples/dft_plus_u/NiO/run.sh | 18 ++++++ examples/dipole_correction/Pt-slab/run.sh | 4 +- examples/dipole_correction/Pt-slab/run.sh | 28 +++++++++ examples/dos/lcao_Si2/run.sh | 4 +- examples/dos/lcao_Si2/run.sh | 32 ++++++++++ examples/dos/pw_Al/run.sh | 4 +- examples/dos/pw_Al/run.sh | 32 ++++++++++ examples/electric_field/Pt-slab/run.sh | 4 +- examples/electric_field/Pt-slab/run.sh | 20 +++++++ .../electrostatic_potential/lcao_Si/run.sh | 4 +- .../electrostatic_potential/lcao_Si/run.sh | 18 ++++++ examples/force/pw_Si2/run.sh | 4 +- examples/force/pw_Si2/run.sh | 18 ++++++ examples/hse/lcao_Si2/run.sh | 4 +- examples/hse/lcao_Si2/run.sh | 20 +++++++ .../implicit_solvation_model/Pt-slab/run.sh | 4 +- .../implicit_solvation_model/Pt-slab/run.sh | 18 ++++++ examples/matrix_hs/out_hs2_multik/run.sh | 4 +- examples/matrix_hs/out_hs2_multik/run.sh | 20 +++++++ examples/matrix_hs/out_hs_gammaonly/run.sh | 4 +- examples/matrix_hs/out_hs_gammaonly/run.sh | 20 +++++++ examples/matrix_hs/out_hs_multik/run.sh | 4 +- examples/matrix_hs/out_hs_multik/run.sh | 34 +++++++++++ examples/matrix_hs/out_s_multik/run.sh | 4 +- examples/matrix_hs/out_s_multik/run.sh | 18 ++++++ examples/md/lcao_gammaonly_Si8/run.sh | 4 +- examples/md/lcao_gammaonly_Si8/run.sh | 43 ++++++++++++++ examples/mulliken/lcao_Si2/run.sh | 4 +- examples/mulliken/lcao_Si2/run.sh | 19 ++++++ .../BCC_Fe_NC_ground_state/run.sh | 4 +- .../BCC_Fe_NC_ground_state/run.sh | 19 ++++++ examples/relax/lcao_gammaonly_Si2/run.sh | 4 +- examples/relax/lcao_gammaonly_Si2/run.sh | 18 ++++++ examples/relax/pw_al/run.sh | 4 +- examples/relax/pw_al/run.sh | 18 ++++++ examples/scf/lcao_Cu/run.sh | 4 +- examples/scf/lcao_Cu/run.sh | 18 ++++++ examples/scf/lcao_Si2/run.sh | 4 +- examples/scf/lcao_Si2/run.sh | 18 ++++++ examples/scf/lcao_ZnO/run.sh | 4 +- examples/scf/lcao_ZnO/run.sh | 18 ++++++ examples/scf/pw_Si2/run.sh | 4 +- examples/scf/pw_Si2/run.sh | 18 ++++++ examples/smearing/lcao_fe/run.sh | 4 +- examples/smearing/lcao_fe/run.sh | 29 +++++++++ examples/soc/pw_GaAs/run.sh | 4 +- examples/soc/pw_GaAs/run.sh | 29 +++++++++ examples/spin_polarized/AFM/run.sh | 4 +- examples/spin_polarized/AFM/run.sh | 19 ++++++ examples/spin_polarized/ATOM/run.sh | 4 +- examples/spin_polarized/ATOM/run.sh | 18 ++++++ examples/spin_polarized/FM/run.sh | 4 +- examples/spin_polarized/FM/run.sh | 19 ++++++ examples/stochastic/pw_Si2/run.sh | 4 +- examples/stochastic/pw_Si2/run.sh | 18 ++++++ examples/stochastic/pw_md_Al/run.sh | 4 +- examples/stochastic/pw_md_Al/run.sh | 18 ++++++ examples/stress/pw_Si2/run.sh | 4 +- examples/stress/pw_Si2/run.sh | 18 ++++++ .../tddft/Absoption_spectrum/H2_length/run.sh | 4 +- .../Absoption_spectrum/H2_length/run.sh | 18 ++++++ .../Absoption_spectrum/H2_velocity/run.sh | 4 +- .../Absoption_spectrum/H2_velocity/run.sh | 18 ++++++ examples/ultrasoft/bcc_Fe/run.sh | 4 +- examples/ultrasoft/bcc_Fe/run.sh | 18 ++++++ examples/vdw/si2-vdwd2/run.sh | 4 +- examples/vdw/si2-vdwd2/run.sh | 28 +++++++++ examples/vdw/si2-vdwd3/run.sh | 4 +- examples/vdw/si2-vdwd3/run.sh | 33 +++++++++++ examples/wfc/lcao_ienvelope_Si2/run.sh | 4 +- examples/wfc/lcao_ienvelope_Si2/run.sh | 28 +++++++++ examples/wfc/lcao_scf_Si2/run.sh | 4 +- examples/wfc/lcao_scf_Si2/run.sh | 20 +++++++ examples/wfc/pw_scf_Al/run.sh | 4 +- examples/wfc/pw_scf_Al/run.sh | 18 ++++++ 111 files changed, 1363 insertions(+), 111 deletions(-) create mode 100644 examples/band/lcao_Si2/run.sh create mode 100644 examples/band/pw_Al/run.sh create mode 100644 examples/berryphase/lcao_PbTiO3/run.sh create mode 100644 examples/berryphase/pw_PbTiO3/run.sh create mode 100644 examples/bravais_lattice/fcc_SiO2/run.sh create mode 100644 examples/bravais_lattice/hexagonal_MoS2/run.sh create mode 100644 examples/bravais_lattice/so_SnTe/run.sh create mode 100755 examples/bsse/water/run.sh create mode 100644 examples/charge_density/lcao_nspin1_Si2/run.sh create mode 100644 examples/charge_density/pw_nspin1_Al/run.sh create mode 100644 examples/charge_density/pw_nspin2_Fe/run.sh create mode 100644 examples/charge_mixing/pw_Al/run.sh create mode 100644 examples/compensating_charge/Pt-slab/run.sh create mode 100755 examples/deepks/lcao_CsPbI3/run.sh create mode 100755 examples/deepks/lcao_H2O/run.sh create mode 100755 examples/deepks/pw_H2O/run.sh create mode 100644 examples/density_matrix/lcao_nspin1_Si2/run.sh create mode 100644 examples/dft_plus_u/NiO/run.sh create mode 100644 examples/dipole_correction/Pt-slab/run.sh create mode 100644 examples/dos/lcao_Si2/run.sh create mode 100644 examples/dos/pw_Al/run.sh create mode 100644 examples/electric_field/Pt-slab/run.sh create mode 100644 examples/electrostatic_potential/lcao_Si/run.sh create mode 100644 examples/force/pw_Si2/run.sh create mode 100644 examples/hse/lcao_Si2/run.sh create mode 100644 examples/implicit_solvation_model/Pt-slab/run.sh create mode 100644 examples/matrix_hs/out_hs2_multik/run.sh create mode 100644 examples/matrix_hs/out_hs_gammaonly/run.sh create mode 100644 examples/matrix_hs/out_hs_multik/run.sh create mode 100644 examples/matrix_hs/out_s_multik/run.sh create mode 100644 examples/md/lcao_gammaonly_Si8/run.sh create mode 100644 examples/mulliken/lcao_Si2/run.sh create mode 100644 examples/noncollinear/BCC_Fe_NC_ground_state/run.sh create mode 100644 examples/relax/lcao_gammaonly_Si2/run.sh create mode 100644 examples/relax/pw_al/run.sh create mode 100644 examples/scf/lcao_Cu/run.sh create mode 100644 examples/scf/lcao_Si2/run.sh create mode 100644 examples/scf/lcao_ZnO/run.sh create mode 100644 examples/scf/pw_Si2/run.sh create mode 100644 examples/smearing/lcao_fe/run.sh create mode 100644 examples/soc/pw_GaAs/run.sh create mode 100644 examples/spin_polarized/AFM/run.sh create mode 100644 examples/spin_polarized/ATOM/run.sh create mode 100644 examples/spin_polarized/FM/run.sh create mode 100644 examples/stochastic/pw_Si2/run.sh create mode 100644 examples/stochastic/pw_md_Al/run.sh create mode 100644 examples/stress/pw_Si2/run.sh create mode 100644 examples/tddft/Absoption_spectrum/H2_length/run.sh create mode 100644 examples/tddft/Absoption_spectrum/H2_velocity/run.sh create mode 100644 examples/ultrasoft/bcc_Fe/run.sh create mode 100644 examples/vdw/si2-vdwd2/run.sh create mode 100644 examples/vdw/si2-vdwd3/run.sh create mode 100644 examples/wfc/lcao_ienvelope_Si2/run.sh create mode 100644 examples/wfc/lcao_scf_Si2/run.sh create mode 100644 examples/wfc/pw_scf_Al/run.sh diff --git a/examples/band/lcao_Si2/run.sh b/examples/band/lcao_Si2/run.sh index ef12353c43..0310662e3f 100644 --- a/examples/band/lcao_Si2/run.sh +++ b/examples/band/lcao_Si2/run.sh @@ -19,10 +19,10 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/band/lcao_Si2/run.sh b/examples/band/lcao_Si2/run.sh new file mode 100644 index 0000000000..51434d25a6 --- /dev/null +++ b/examples/band/lcao_Si2/run.sh @@ -0,0 +1,29 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output +cp INPUT2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +rm INPUT + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! -f OUT.ABACUS/BANDS_1.dat ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi + + diff --git a/examples/band/pw_Al/run.sh b/examples/band/pw_Al/run.sh index 1dc05f8cf0..3d3e8c3b25 100644 --- a/examples/band/pw_Al/run.sh +++ b/examples/band/pw_Al/run.sh @@ -19,9 +19,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/band/pw_Al/run.sh b/examples/band/pw_Al/run.sh new file mode 100644 index 0000000000..3593cd27aa --- /dev/null +++ b/examples/band/pw_Al/run.sh @@ -0,0 +1,27 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output +cp INPUT2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +rm INPUT + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! -f OUT.ABACUS/BANDS_1.dat ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/berryphase/lcao_PbTiO3/run.sh b/examples/berryphase/lcao_PbTiO3/run.sh index 8276e4b70f..3d22b31392 100644 --- a/examples/berryphase/lcao_PbTiO3/run.sh +++ b/examples/berryphase/lcao_PbTiO3/run.sh @@ -21,9 +21,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/berryphase/lcao_PbTiO3/run.sh b/examples/berryphase/lcao_PbTiO3/run.sh new file mode 100644 index 0000000000..d774d06d01 --- /dev/null +++ b/examples/berryphase/lcao_PbTiO3/run.sh @@ -0,0 +1,29 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT-scf INPUT +cp KPT-scf KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +cp INPUT-nscf-c INPUT +cp KPT-nscf-c KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +rm INPUT KPT + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/berryphase/pw_PbTiO3/run.sh b/examples/berryphase/pw_PbTiO3/run.sh index 39ca758520..411f68db27 100644 --- a/examples/berryphase/pw_PbTiO3/run.sh +++ b/examples/berryphase/pw_PbTiO3/run.sh @@ -19,9 +19,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/berryphase/pw_PbTiO3/run.sh b/examples/berryphase/pw_PbTiO3/run.sh new file mode 100644 index 0000000000..9296f2912e --- /dev/null +++ b/examples/berryphase/pw_PbTiO3/run.sh @@ -0,0 +1,27 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT-scf INPUT +cp KPT-scf KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +cp INPUT-nscf-c INPUT +cp KPT-nscf-c KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/bravais_lattice/fcc_SiO2/run.sh b/examples/bravais_lattice/fcc_SiO2/run.sh index 2fb9463965..4b536d7af5 100644 --- a/examples/bravais_lattice/fcc_SiO2/run.sh +++ b/examples/bravais_lattice/fcc_SiO2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/bravais_lattice/fcc_SiO2/run.sh b/examples/bravais_lattice/fcc_SiO2/run.sh new file mode 100644 index 0000000000..dcf57c47f4 --- /dev/null +++ b/examples/bravais_lattice/fcc_SiO2/run.sh @@ -0,0 +1,18 @@ +#!/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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/bravais_lattice/hexagonal_MoS2/run.sh b/examples/bravais_lattice/hexagonal_MoS2/run.sh index 2fb9463965..4b536d7af5 100644 --- a/examples/bravais_lattice/hexagonal_MoS2/run.sh +++ b/examples/bravais_lattice/hexagonal_MoS2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/bravais_lattice/hexagonal_MoS2/run.sh b/examples/bravais_lattice/hexagonal_MoS2/run.sh new file mode 100644 index 0000000000..dcf57c47f4 --- /dev/null +++ b/examples/bravais_lattice/hexagonal_MoS2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/bravais_lattice/so_SnTe/run.sh b/examples/bravais_lattice/so_SnTe/run.sh index 2fb9463965..4b536d7af5 100644 --- a/examples/bravais_lattice/so_SnTe/run.sh +++ b/examples/bravais_lattice/so_SnTe/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/bravais_lattice/so_SnTe/run.sh b/examples/bravais_lattice/so_SnTe/run.sh new file mode 100644 index 0000000000..dcf57c47f4 --- /dev/null +++ b/examples/bravais_lattice/so_SnTe/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/bsse/water/INPUT b/examples/bsse/water/INPUT index 3f17083efc..d3a05e351d 100644 --- a/examples/bsse/water/INPUT +++ b/examples/bsse/water/INPUT @@ -1,4 +1,4 @@ -#note that this is the input of using counterpoise to correct the BSSE error +#this is the input of using counterpoise to correct the BSSE error # INPUT_PARAMETERS #Parameters (General) diff --git a/examples/bsse/water/run.sh b/examples/bsse/water/run.sh index 2a42bbcaf2..3a16dfa9dc 100755 --- a/examples/bsse/water/run.sh +++ b/examples/bsse/water/run.sh @@ -51,9 +51,9 @@ if [[ ! -f H2O_scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H2.log)" == " Total Time :"* ) ]] || [ $(echo "$abs_difference < 0.00001" | bc) -ne 1 ] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/bsse/water/run.sh b/examples/bsse/water/run.sh new file mode 100755 index 0000000000..9d8995f3fa --- /dev/null +++ b/examples/bsse/water/run.sh @@ -0,0 +1,59 @@ +#!/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) + +if [[ $ABACUS_NPROCS -gt 8 ]];then + ABACUS_NPROCS=8 +fi + +cp STRU_0 STRU +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H2O_scf.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2O.log +cp STRU_1 STRU +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee O_scf.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_O.log +cp STRU_2 STRU +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H1_scf.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H1.log +cp STRU_3 STRU +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H2_scf.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2.log + +rm STRU + +E_H2O=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H2O.log | awk '{printf $2}') +E_O=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_O.log | awk '{printf $2}') +E_H1=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H1.log | awk '{printf $2}') +E_H2=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H2.log | awk '{printf $2}') +result=$(echo "scale=12; ${E_H2O} - ${E_O} - ${E_H1} - ${E_H2}" | bc -l) +echo $result > result.out +echo "E_H2O: $E_H2O" >> result.out +echo "E_O: $E_O" >> result.out +echo "E_H1: $E_H1" >> result.out +echo "E_H2: $E_H2" >> result.out +result_ref=$(cat result.ref | head -1) +difference=$(echo "scale=12; $result - $result_ref" | bc -l) +abs_difference=$(echo "scale=12; if ($difference < 0) $difference * -1 else $difference" | bc) + +if [[ ! -f H2O_scf.output ]] || + [[ ! -f O_scf.output ]] || + [[ ! -f H1_scf.output ]] || + [[ ! -f H2_scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf_H2O.log ]] || + [[ ! -f OUT.ABACUS/running_scf_O.log ]] || + [[ ! -f OUT.ABACUS/running_scf_H1.log ]] || + [[ ! -f OUT.ABACUS/running_scf_H2.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H2O.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_O.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H1.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H2.log)" == " Total Time :"* ) ]] || + [ $(echo "$abs_difference < 0.00001" | bc) -ne 1 ] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/charge_density/lcao_nspin1_Si2/run.sh b/examples/charge_density/lcao_nspin1_Si2/run.sh index 7cb86440b2..78603c1ae0 100644 --- a/examples/charge_density/lcao_nspin1_Si2/run.sh +++ b/examples/charge_density/lcao_nspin1_Si2/run.sh @@ -11,9 +11,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/charge_density/lcao_nspin1_Si2/run.sh b/examples/charge_density/lcao_nspin1_Si2/run.sh new file mode 100644 index 0000000000..a8e79969a4 --- /dev/null +++ b/examples/charge_density/lcao_nspin1_Si2/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin1_Al/run.sh b/examples/charge_density/pw_nspin1_Al/run.sh index 7cb86440b2..78603c1ae0 100644 --- a/examples/charge_density/pw_nspin1_Al/run.sh +++ b/examples/charge_density/pw_nspin1_Al/run.sh @@ -11,9 +11,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin1_Al/run.sh b/examples/charge_density/pw_nspin1_Al/run.sh new file mode 100644 index 0000000000..a8e79969a4 --- /dev/null +++ b/examples/charge_density/pw_nspin1_Al/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin2_Fe/run.sh b/examples/charge_density/pw_nspin2_Fe/run.sh index 15a514a854..4f1c012a59 100644 --- a/examples/charge_density/pw_nspin2_Fe/run.sh +++ b/examples/charge_density/pw_nspin2_Fe/run.sh @@ -12,9 +12,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/SPIN2_CHG.cube ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin2_Fe/run.sh b/examples/charge_density/pw_nspin2_Fe/run.sh new file mode 100644 index 0000000000..f52f08a7da --- /dev/null +++ b/examples/charge_density/pw_nspin2_Fe/run.sh @@ -0,0 +1,20 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || + [[ ! -f OUT.ABACUS/SPIN2_CHG.cube ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/charge_mixing/pw_Al/run.sh b/examples/charge_mixing/pw_Al/run.sh index 9108db15d5..b2480c79f6 100644 --- a/examples/charge_mixing/pw_Al/run.sh +++ b/examples/charge_mixing/pw_Al/run.sh @@ -32,9 +32,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf4.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/charge_mixing/pw_Al/run.sh b/examples/charge_mixing/pw_Al/run.sh new file mode 100644 index 0000000000..4320b2a86b --- /dev/null +++ b/examples/charge_mixing/pw_Al/run.sh @@ -0,0 +1,40 @@ +#!/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 $2}' ../../SETENV) + +cp INPUT_1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log +cp INPUT_2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log +cp INPUT_3 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf3.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf3.log +cp INPUT_4 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf4.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf4.log + +rm INPUT + +if [[ ! -f scf1.output ]] || + [[ ! -f scf2.output ]] || + [[ ! -f scf3.output ]] || + [[ ! -f scf4.output ]] || + [[ ! -f OUT.ABACUS/running_scf1.log ]] || + [[ ! -f OUT.ABACUS/running_scf2.log ]] || + [[ ! -f OUT.ABACUS/running_scf3.log ]] || + [[ ! -f OUT.ABACUS/running_scf4.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf4.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/compensating_charge/Pt-slab/run.sh b/examples/compensating_charge/Pt-slab/run.sh index da1361ee59..798eb78cb5 100644 --- a/examples/compensating_charge/Pt-slab/run.sh +++ b/examples/compensating_charge/Pt-slab/run.sh @@ -12,9 +12,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/compensating_charge/Pt-slab/run.sh b/examples/compensating_charge/Pt-slab/run.sh new file mode 100644 index 0000000000..3eaeab09c8 --- /dev/null +++ b/examples/compensating_charge/Pt-slab/run.sh @@ -0,0 +1,20 @@ +#!/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} ${ABACUS_PATH} | tee scf.output + +rm KPT + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/deepks/lcao_CsPbI3/run.sh b/examples/deepks/lcao_CsPbI3/run.sh index d6ded4ff95..8b0a373e6c 100755 --- a/examples/deepks/lcao_CsPbI3/run.sh +++ b/examples/deepks/lcao_CsPbI3/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.abacus/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.abacus/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/deepks/lcao_CsPbI3/run.sh b/examples/deepks/lcao_CsPbI3/run.sh new file mode 100755 index 0000000000..2d12dd1027 --- /dev/null +++ b/examples/deepks/lcao_CsPbI3/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/deepks/lcao_H2O/run.sh b/examples/deepks/lcao_H2O/run.sh index d6ded4ff95..8b0a373e6c 100755 --- a/examples/deepks/lcao_H2O/run.sh +++ b/examples/deepks/lcao_H2O/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.abacus/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.abacus/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/deepks/lcao_H2O/run.sh b/examples/deepks/lcao_H2O/run.sh new file mode 100755 index 0000000000..2d12dd1027 --- /dev/null +++ b/examples/deepks/lcao_H2O/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/deepks/pw_H2O/run.sh b/examples/deepks/pw_H2O/run.sh index e52e0ca0ef..4aca65061b 100755 --- a/examples/deepks/pw_H2O/run.sh +++ b/examples/deepks/pw_H2O/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.abacus/running_gen_bessel.log ]] || [[ ! ( "$(tail -1 OUT.abacus/running_gen_bessel.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/deepks/pw_H2O/run.sh b/examples/deepks/pw_H2O/run.sh new file mode 100755 index 0000000000..358b4941bd --- /dev/null +++ b/examples/deepks/pw_H2O/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.abacus/running_gen_bessel.log ]] || + [[ ! ( "$(tail -1 OUT.abacus/running_gen_bessel.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/density_matrix/lcao_nspin1_Si2/run.sh b/examples/density_matrix/lcao_nspin1_Si2/run.sh index b38aeabfb2..cf2d6c6f39 100644 --- a/examples/density_matrix/lcao_nspin1_Si2/run.sh +++ b/examples/density_matrix/lcao_nspin1_Si2/run.sh @@ -13,9 +13,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/SPIN1_DM ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/density_matrix/lcao_nspin1_Si2/run.sh b/examples/density_matrix/lcao_nspin1_Si2/run.sh new file mode 100644 index 0000000000..acf867279e --- /dev/null +++ b/examples/density_matrix/lcao_nspin1_Si2/run.sh @@ -0,0 +1,21 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +rm KPT + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/SPIN1_DM ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/dft_plus_u/NiO/run.sh b/examples/dft_plus_u/NiO/run.sh index 6a1a21e54c..b1bdbdd9ff 100644 --- a/examples/dft_plus_u/NiO/run.sh +++ b/examples/dft_plus_u/NiO/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.NiO/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.NiO/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/dft_plus_u/NiO/run.sh b/examples/dft_plus_u/NiO/run.sh new file mode 100644 index 0000000000..98e43924d8 --- /dev/null +++ b/examples/dft_plus_u/NiO/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.NiO/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.NiO/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/dipole_correction/Pt-slab/run.sh b/examples/dipole_correction/Pt-slab/run.sh index 942cd8eaea..835b024c52 100644 --- a/examples/dipole_correction/Pt-slab/run.sh +++ b/examples/dipole_correction/Pt-slab/run.sh @@ -20,9 +20,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/dipole_correction/Pt-slab/run.sh b/examples/dipole_correction/Pt-slab/run.sh new file mode 100644 index 0000000000..3e7749c239 --- /dev/null +++ b/examples/dipole_correction/Pt-slab/run.sh @@ -0,0 +1,28 @@ +#!/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 $2}' ../../SETENV) + +cp INPUT1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log +cp INPUT2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log + +rm INPUT KPT + +if [[ ! -f scf1.output ]] || + [[ ! -f scf2.output ]] || + [[ ! -f OUT.ABACUS/running_scf1.log ]] || + [[ ! -f OUT.ABACUS/running_scf2.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/dos/lcao_Si2/run.sh b/examples/dos/lcao_Si2/run.sh index d5571da71b..9bdfbc75a5 100644 --- a/examples/dos/lcao_Si2/run.sh +++ b/examples/dos/lcao_Si2/run.sh @@ -24,9 +24,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/dos/lcao_Si2/run.sh b/examples/dos/lcao_Si2/run.sh new file mode 100644 index 0000000000..ee3a6f0471 --- /dev/null +++ b/examples/dos/lcao_Si2/run.sh @@ -0,0 +1,32 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT1 INPUT +cp KPT1 KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +cp INPUT2 INPUT +cp KPT2 KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +rm INPUT KPT + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! -f OUT.ABACUS/DOS1 ]] || + [[ ! -f OUT.ABACUS/DOS1_smearing.dat ]] || + [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/dos/pw_Al/run.sh b/examples/dos/pw_Al/run.sh index d5571da71b..9bdfbc75a5 100644 --- a/examples/dos/pw_Al/run.sh +++ b/examples/dos/pw_Al/run.sh @@ -24,9 +24,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/dos/pw_Al/run.sh b/examples/dos/pw_Al/run.sh new file mode 100644 index 0000000000..ee3a6f0471 --- /dev/null +++ b/examples/dos/pw_Al/run.sh @@ -0,0 +1,32 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT1 INPUT +cp KPT1 KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +cp INPUT2 INPUT +cp KPT2 KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +rm INPUT KPT + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! -f OUT.ABACUS/DOS1 ]] || + [[ ! -f OUT.ABACUS/DOS1_smearing.dat ]] || + [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/electric_field/Pt-slab/run.sh b/examples/electric_field/Pt-slab/run.sh index da1361ee59..798eb78cb5 100644 --- a/examples/electric_field/Pt-slab/run.sh +++ b/examples/electric_field/Pt-slab/run.sh @@ -12,9 +12,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/electric_field/Pt-slab/run.sh b/examples/electric_field/Pt-slab/run.sh new file mode 100644 index 0000000000..3eaeab09c8 --- /dev/null +++ b/examples/electric_field/Pt-slab/run.sh @@ -0,0 +1,20 @@ +#!/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} ${ABACUS_PATH} | tee scf.output + +rm KPT + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/electrostatic_potential/lcao_Si/run.sh b/examples/electrostatic_potential/lcao_Si/run.sh index 4d2b4ba09e..e6efe6698c 100644 --- a/examples/electrostatic_potential/lcao_Si/run.sh +++ b/examples/electrostatic_potential/lcao_Si/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/electrostatic_potential/lcao_Si/run.sh b/examples/electrostatic_potential/lcao_Si/run.sh new file mode 100644 index 0000000000..0c25cb966e --- /dev/null +++ b/examples/electrostatic_potential/lcao_Si/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/force/pw_Si2/run.sh b/examples/force/pw_Si2/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/force/pw_Si2/run.sh +++ b/examples/force/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/force/pw_Si2/run.sh b/examples/force/pw_Si2/run.sh new file mode 100644 index 0000000000..e3b0dfde1a --- /dev/null +++ b/examples/force/pw_Si2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/hse/lcao_Si2/run.sh b/examples/hse/lcao_Si2/run.sh index da9588c2ce..4943bee2db 100644 --- a/examples/hse/lcao_Si2/run.sh +++ b/examples/hse/lcao_Si2/run.sh @@ -12,9 +12,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/hse/lcao_Si2/run.sh b/examples/hse/lcao_Si2/run.sh new file mode 100644 index 0000000000..e1336b2c7d --- /dev/null +++ b/examples/hse/lcao_Si2/run.sh @@ -0,0 +1,20 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +# use OMP but not MPI in HSE +allprocess=$((${ABACUS_NPROCS} * ${ABACUS_THREADS})) +OMP_NUM_THREADS=${allprocess} mpirun -np 1 ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/implicit_solvation_model/Pt-slab/run.sh b/examples/implicit_solvation_model/Pt-slab/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/implicit_solvation_model/Pt-slab/run.sh +++ b/examples/implicit_solvation_model/Pt-slab/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/implicit_solvation_model/Pt-slab/run.sh b/examples/implicit_solvation_model/Pt-slab/run.sh new file mode 100644 index 0000000000..e3b0dfde1a --- /dev/null +++ b/examples/implicit_solvation_model/Pt-slab/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs2_multik/run.sh b/examples/matrix_hs/out_hs2_multik/run.sh index 00c0f331a5..ba71de8f8e 100644 --- a/examples/matrix_hs/out_hs2_multik/run.sh +++ b/examples/matrix_hs/out_hs2_multik/run.sh @@ -12,9 +12,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.autotest/data-SR-sparse_SPIN0.csr ]] || [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs2_multik/run.sh b/examples/matrix_hs/out_hs2_multik/run.sh new file mode 100644 index 0000000000..7669e8b6c6 --- /dev/null +++ b/examples/matrix_hs/out_hs2_multik/run.sh @@ -0,0 +1,20 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.autotest/running_scf.log ]] || + [[ ! -f OUT.autotest/data-HR-sparse_SPIN0.csr ]] || + [[ ! -f OUT.autotest/data-SR-sparse_SPIN0.csr ]] || + [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs_gammaonly/run.sh b/examples/matrix_hs/out_hs_gammaonly/run.sh index 90b94920e2..9823be542d 100644 --- a/examples/matrix_hs/out_hs_gammaonly/run.sh +++ b/examples/matrix_hs/out_hs_gammaonly/run.sh @@ -12,9 +12,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.autotest/data-0-S ]] || [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs_gammaonly/run.sh b/examples/matrix_hs/out_hs_gammaonly/run.sh new file mode 100644 index 0000000000..2de242b712 --- /dev/null +++ b/examples/matrix_hs/out_hs_gammaonly/run.sh @@ -0,0 +1,20 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.autotest/running_scf.log ]] || + [[ ! -f OUT.autotest/data-0-H ]] || + [[ ! -f OUT.autotest/data-0-S ]] || + [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs_multik/run.sh b/examples/matrix_hs/out_hs_multik/run.sh index 475cc23d53..e2f3ba7945 100644 --- a/examples/matrix_hs/out_hs_multik/run.sh +++ b/examples/matrix_hs/out_hs_multik/run.sh @@ -26,9 +26,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.autotest/data-7-S ]] || [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs_multik/run.sh b/examples/matrix_hs/out_hs_multik/run.sh new file mode 100644 index 0000000000..1a2af23eab --- /dev/null +++ b/examples/matrix_hs/out_hs_multik/run.sh @@ -0,0 +1,34 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.autotest/running_scf.log ]] || + [[ ! -f OUT.autotest/data-0-H ]] || + [[ ! -f OUT.autotest/data-0-S ]] || + [[ ! -f OUT.autotest/data-1-H ]] || + [[ ! -f OUT.autotest/data-1-S ]] || + [[ ! -f OUT.autotest/data-2-H ]] || + [[ ! -f OUT.autotest/data-2-S ]] || + [[ ! -f OUT.autotest/data-3-H ]] || + [[ ! -f OUT.autotest/data-3-S ]] || + [[ ! -f OUT.autotest/data-4-H ]] || + [[ ! -f OUT.autotest/data-4-S ]] || + [[ ! -f OUT.autotest/data-5-H ]] || + [[ ! -f OUT.autotest/data-5-S ]] || + [[ ! -f OUT.autotest/data-6-H ]] || + [[ ! -f OUT.autotest/data-6-S ]] || + [[ ! -f OUT.autotest/data-7-H ]] || + [[ ! -f OUT.autotest/data-7-S ]] || + [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/matrix_hs/out_s_multik/run.sh b/examples/matrix_hs/out_s_multik/run.sh index bede06bb95..f991a4492a 100644 --- a/examples/matrix_hs/out_s_multik/run.sh +++ b/examples/matrix_hs/out_s_multik/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.autotest/running_get_S.log ]] || [[ ! -f OUT.autotest/SR.csr ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/matrix_hs/out_s_multik/run.sh b/examples/matrix_hs/out_s_multik/run.sh new file mode 100644 index 0000000000..fb97ff52ae --- /dev/null +++ b/examples/matrix_hs/out_s_multik/run.sh @@ -0,0 +1,18 @@ +#!/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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.autotest/running_get_S.log ]] || + [[ ! -f OUT.autotest/SR.csr ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/md/lcao_gammaonly_Si8/run.sh b/examples/md/lcao_gammaonly_Si8/run.sh index 9964427fca..599a0e106e 100644 --- a/examples/md/lcao_gammaonly_Si8/run.sh +++ b/examples/md/lcao_gammaonly_Si8/run.sh @@ -35,9 +35,9 @@ for i in "${logs[@]}";do done if [ $allpass == 0 ];then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/md/lcao_gammaonly_Si8/run.sh b/examples/md/lcao_gammaonly_Si8/run.sh new file mode 100644 index 0000000000..ebbc005deb --- /dev/null +++ b/examples/md/lcao_gammaonly_Si8/run.sh @@ -0,0 +1,43 @@ +#!/bin/bash + +ABACUS_PATH=$(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) + +for i in $( seq 0 7 ) +do + cp INPUT_$i INPUT + OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md$i.output +done + +rm INPUT + +outputs=(md0.output md1.output md2.output md3.output md4.output md5.output md6.output md7.output) +logs=(OUT.Si_nve/running_md.log OUT.Si_nhc_nvt/running_md.log OUT.Si_lgv/running_md.log OUT.Si_anderson/running_md.log OUT.Si_msst/running_md.log OUT.Si_berendsen/running_md.log OUT.Si_rescaling/running_md.log OUT.Si_rescale_v/running_md.log) + +allpass=1 + +for i in "${outputs[@]}";do + if [ ! -f "$i" ];then + echo "No file: $i !" + allpass=0 + fi +done + +for i in "${logs[@]}";do + if [ ! -f "$i" ];then + echo "No file: $i !" + allpass=0 + elif [[ ! ( "$(tail -1 $i)" == " Total Time :"* ) ]];then + echo "File is not normal end: $i !" + allpass=0 + fi +done + +if [ $allpass == 0 ];then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/mulliken/lcao_Si2/run.sh b/examples/mulliken/lcao_Si2/run.sh index e30a60285e..eaa2c59d07 100644 --- a/examples/mulliken/lcao_Si2/run.sh +++ b/examples/mulliken/lcao_Si2/run.sh @@ -11,9 +11,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/mulliken.txt ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/mulliken/lcao_Si2/run.sh b/examples/mulliken/lcao_Si2/run.sh new file mode 100644 index 0000000000..68f420e61f --- /dev/null +++ b/examples/mulliken/lcao_Si2/run.sh @@ -0,0 +1,19 @@ +#!/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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh b/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh index 5a57ee041d..1d56a80632 100644 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh @@ -11,9 +11,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/mulliken.txt ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh b/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh new file mode 100644 index 0000000000..b0312169f3 --- /dev/null +++ b/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/relax/lcao_gammaonly_Si2/run.sh b/examples/relax/lcao_gammaonly_Si2/run.sh index 13a881844c..4d90d43078 100644 --- a/examples/relax/lcao_gammaonly_Si2/run.sh +++ b/examples/relax/lcao_gammaonly_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f relax.output ]] || [[ ! -f OUT.ABACUS/running_relax.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_relax.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/relax/lcao_gammaonly_Si2/run.sh b/examples/relax/lcao_gammaonly_Si2/run.sh new file mode 100644 index 0000000000..8d501e599b --- /dev/null +++ b/examples/relax/lcao_gammaonly_Si2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee relax.output + +if [[ ! -f relax.output ]] || + [[ ! -f OUT.ABACUS/running_relax.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_relax.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/relax/pw_al/run.sh b/examples/relax/pw_al/run.sh index 1eb39d3378..b5f9ca490d 100644 --- a/examples/relax/pw_al/run.sh +++ b/examples/relax/pw_al/run.sh @@ -10,9 +10,9 @@ if [[ ! -f relax.output ]] || [[ ! -f OUT.ABACUS/running_cell-relax.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_cell-relax.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/relax/pw_al/run.sh b/examples/relax/pw_al/run.sh new file mode 100644 index 0000000000..7849fc0a59 --- /dev/null +++ b/examples/relax/pw_al/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee relax.output + +if [[ ! -f relax.output ]] || + [[ ! -f OUT.ABACUS/running_cell-relax.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_cell-relax.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/scf/lcao_Cu/run.sh b/examples/scf/lcao_Cu/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/scf/lcao_Cu/run.sh +++ b/examples/scf/lcao_Cu/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/scf/lcao_Cu/run.sh b/examples/scf/lcao_Cu/run.sh new file mode 100644 index 0000000000..e3b0dfde1a --- /dev/null +++ b/examples/scf/lcao_Cu/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/scf/lcao_Si2/run.sh b/examples/scf/lcao_Si2/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/scf/lcao_Si2/run.sh +++ b/examples/scf/lcao_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/scf/lcao_Si2/run.sh b/examples/scf/lcao_Si2/run.sh new file mode 100644 index 0000000000..e3b0dfde1a --- /dev/null +++ b/examples/scf/lcao_Si2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/scf/lcao_ZnO/run.sh b/examples/scf/lcao_ZnO/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/scf/lcao_ZnO/run.sh +++ b/examples/scf/lcao_ZnO/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/scf/lcao_ZnO/run.sh b/examples/scf/lcao_ZnO/run.sh new file mode 100644 index 0000000000..e3b0dfde1a --- /dev/null +++ b/examples/scf/lcao_ZnO/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/scf/pw_Si2/run.sh b/examples/scf/pw_Si2/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/scf/pw_Si2/run.sh +++ b/examples/scf/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/scf/pw_Si2/run.sh b/examples/scf/pw_Si2/run.sh new file mode 100644 index 0000000000..e3b0dfde1a --- /dev/null +++ b/examples/scf/pw_Si2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/smearing/lcao_fe/run.sh b/examples/smearing/lcao_fe/run.sh index 907d3bc3eb..eafa219e5c 100644 --- a/examples/smearing/lcao_fe/run.sh +++ b/examples/smearing/lcao_fe/run.sh @@ -21,9 +21,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.autotest/running_scf2.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/smearing/lcao_fe/run.sh b/examples/smearing/lcao_fe/run.sh new file mode 100644 index 0000000000..691a5fa747 --- /dev/null +++ b/examples/smearing/lcao_fe/run.sh @@ -0,0 +1,29 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT_1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output +mv OUT.autotest/running_scf.log OUT.autotest/running_scf1.log +cp INPUT_2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output +mv OUT.autotest/running_scf.log OUT.autotest/running_scf2.log + +rm INPUT + +if [[ ! -f scf1.output ]] || + [[ ! -f scf2.output ]] || + [[ ! -f OUT.autotest/running_scf1.log ]] || + [[ ! -f OUT.autotest/running_scf2.log ]] || + [[ ! ( "$(tail -1 OUT.autotest/running_scf1.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.autotest/running_scf2.log)" == " Total Time :"* ) ]] + +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/soc/pw_GaAs/run.sh b/examples/soc/pw_GaAs/run.sh index c3699dc3f8..1a3e377fa2 100644 --- a/examples/soc/pw_GaAs/run.sh +++ b/examples/soc/pw_GaAs/run.sh @@ -21,9 +21,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/soc/pw_GaAs/run.sh b/examples/soc/pw_GaAs/run.sh new file mode 100644 index 0000000000..cb4c62cfa4 --- /dev/null +++ b/examples/soc/pw_GaAs/run.sh @@ -0,0 +1,29 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT-scf INPUT +cp KPT-scf KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output + +cp INPUT-nscf INPUT +cp KPT-nscf KPT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output + +rm INPUT KPT + +if [[ ! -f scf.output ]] || + [[ ! -f nscf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_nscf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/AFM/run.sh b/examples/spin_polarized/AFM/run.sh index 5a57ee041d..1d56a80632 100644 --- a/examples/spin_polarized/AFM/run.sh +++ b/examples/spin_polarized/AFM/run.sh @@ -11,9 +11,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/mulliken.txt ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/spin_polarized/AFM/run.sh b/examples/spin_polarized/AFM/run.sh new file mode 100644 index 0000000000..b0312169f3 --- /dev/null +++ b/examples/spin_polarized/AFM/run.sh @@ -0,0 +1,19 @@ +#!/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} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/spin_polarized/ATOM/run.sh b/examples/spin_polarized/ATOM/run.sh index 2bb95db768..20f9489547 100644 --- a/examples/spin_polarized/ATOM/run.sh +++ b/examples/spin_polarized/ATOM/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/spin_polarized/ATOM/run.sh b/examples/spin_polarized/ATOM/run.sh new file mode 100644 index 0000000000..662569dc9a --- /dev/null +++ b/examples/spin_polarized/ATOM/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 1 ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/spin_polarized/FM/run.sh b/examples/spin_polarized/FM/run.sh index 5a57ee041d..1d56a80632 100644 --- a/examples/spin_polarized/FM/run.sh +++ b/examples/spin_polarized/FM/run.sh @@ -11,9 +11,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/mulliken.txt ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/spin_polarized/FM/run.sh b/examples/spin_polarized/FM/run.sh new file mode 100644 index 0000000000..b0312169f3 --- /dev/null +++ b/examples/spin_polarized/FM/run.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee scf.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/mulliken.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/stochastic/pw_Si2/run.sh b/examples/stochastic/pw_Si2/run.sh index 35455ab382..bc94ea35da 100644 --- a/examples/stochastic/pw_Si2/run.sh +++ b/examples/stochastic/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/stochastic/pw_Si2/run.sh b/examples/stochastic/pw_Si2/run.sh new file mode 100644 index 0000000000..134357b2c4 --- /dev/null +++ b/examples/stochastic/pw_Si2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi diff --git a/examples/stochastic/pw_md_Al/run.sh b/examples/stochastic/pw_md_Al/run.sh index 0460ced4d3..87ace968fa 100644 --- a/examples/stochastic/pw_md_Al/run.sh +++ b/examples/stochastic/pw_md_Al/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_md.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_md.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/stochastic/pw_md_Al/run.sh b/examples/stochastic/pw_md_Al/run.sh new file mode 100644 index 0000000000..bd19fddf0a --- /dev/null +++ b/examples/stochastic/pw_md_Al/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_md.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_md.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/stress/pw_Si2/run.sh b/examples/stress/pw_Si2/run.sh index 35455ab382..bc94ea35da 100644 --- a/examples/stress/pw_Si2/run.sh +++ b/examples/stress/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/stress/pw_Si2/run.sh b/examples/stress/pw_Si2/run.sh new file mode 100644 index 0000000000..134357b2c4 --- /dev/null +++ b/examples/stress/pw_Si2/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi diff --git a/examples/tddft/Absoption_spectrum/H2_length/run.sh b/examples/tddft/Absoption_spectrum/H2_length/run.sh index 2c81779a2c..222f799fc2 100644 --- a/examples/tddft/Absoption_spectrum/H2_length/run.sh +++ b/examples/tddft/Absoption_spectrum/H2_length/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/tddft/Absoption_spectrum/H2_length/run.sh b/examples/tddft/Absoption_spectrum/H2_length/run.sh new file mode 100644 index 0000000000..8daf484ec8 --- /dev/null +++ b/examples/tddft/Absoption_spectrum/H2_length/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee relax.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/tddft/Absoption_spectrum/H2_velocity/run.sh b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh index 2c81779a2c..222f799fc2 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/run.sh +++ b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/tddft/Absoption_spectrum/H2_velocity/run.sh b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh new file mode 100644 index 0000000000..8daf484ec8 --- /dev/null +++ b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee relax.output + +if [[ ! -f scf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file diff --git a/examples/ultrasoft/bcc_Fe/run.sh b/examples/ultrasoft/bcc_Fe/run.sh index 35455ab382..bc94ea35da 100644 --- a/examples/ultrasoft/bcc_Fe/run.sh +++ b/examples/ultrasoft/bcc_Fe/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/ultrasoft/bcc_Fe/run.sh b/examples/ultrasoft/bcc_Fe/run.sh new file mode 100644 index 0000000000..134357b2c4 --- /dev/null +++ b/examples/ultrasoft/bcc_Fe/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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 is successed!" + exit 0 +fi diff --git a/examples/vdw/si2-vdwd2/run.sh b/examples/vdw/si2-vdwd2/run.sh index 61b5dce9ac..cdf905ad55 100644 --- a/examples/vdw/si2-vdwd2/run.sh +++ b/examples/vdw/si2-vdwd2/run.sh @@ -20,9 +20,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/vdw/si2-vdwd2/run.sh b/examples/vdw/si2-vdwd2/run.sh new file mode 100644 index 0000000000..0fd50ef701 --- /dev/null +++ b/examples/vdw/si2-vdwd2/run.sh @@ -0,0 +1,28 @@ +#!/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 $2}' ../../SETENV) + +cp INPUT1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log +cp INPUT2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log + +rm INPUT + +if [[ ! -f scf1.output ]] || + [[ ! -f scf2.output ]] || + [[ ! -f OUT.ABACUS/running_scf1.log ]] || + [[ ! -f OUT.ABACUS/running_scf2.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/vdw/si2-vdwd3/run.sh b/examples/vdw/si2-vdwd3/run.sh index ab26cc1663..4079650514 100644 --- a/examples/vdw/si2-vdwd3/run.sh +++ b/examples/vdw/si2-vdwd3/run.sh @@ -25,9 +25,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/vdw/si2-vdwd3/run.sh b/examples/vdw/si2-vdwd3/run.sh new file mode 100644 index 0000000000..1930152c65 --- /dev/null +++ b/examples/vdw/si2-vdwd3/run.sh @@ -0,0 +1,33 @@ +#!/bin/bash + +ABACUS_PATH=$(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 $2}' ../../SETENV) + +cp INPUT1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log +cp INPUT2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log +cp INPUT3 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf3.output +mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf3.log +rm INPUT + +if [[ ! -f scf1.output ]] || + [[ ! -f scf2.output ]] || + [[ ! -f scf3.output ]] || + [[ ! -f OUT.ABACUS/running_scf1.log ]] || + [[ ! -f OUT.ABACUS/running_scf2.log ]] || + [[ ! -f OUT.ABACUS/running_scf3.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/wfc/lcao_ienvelope_Si2/run.sh b/examples/wfc/lcao_ienvelope_Si2/run.sh index 2f3a718373..76b6dee1ef 100644 --- a/examples/wfc/lcao_ienvelope_Si2/run.sh +++ b/examples/wfc/lcao_ienvelope_Si2/run.sh @@ -20,9 +20,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_get_wf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/wfc/lcao_ienvelope_Si2/run.sh b/examples/wfc/lcao_ienvelope_Si2/run.sh new file mode 100644 index 0000000000..6df49f7af3 --- /dev/null +++ b/examples/wfc/lcao_ienvelope_Si2/run.sh @@ -0,0 +1,28 @@ +#!/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 $2}' ../../SETENV) + +cp INPUT1 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output +cp INPUT2 INPUT +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee get_wf.output + +rm INPUT + +if [[ ! -f scf.output ]] || + [[ ! -f get_wf.output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/running_get_wf.log ]] || + [[ ! -f OUT.ABACUS/WFC_NAO_K1.txt ]] || + [[ ! -f OUT.ABACUS/WFC_NAO_K36.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_get_wf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/wfc/lcao_scf_Si2/run.sh b/examples/wfc/lcao_scf_Si2/run.sh index 3e753ae9fa..b3f89aabf2 100644 --- a/examples/wfc/lcao_scf_Si2/run.sh +++ b/examples/wfc/lcao_scf_Si2/run.sh @@ -12,9 +12,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/WFC_NAO_K36.txt ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/wfc/lcao_scf_Si2/run.sh b/examples/wfc/lcao_scf_Si2/run.sh new file mode 100644 index 0000000000..164c05c92a --- /dev/null +++ b/examples/wfc/lcao_scf_Si2/run.sh @@ -0,0 +1,20 @@ +#!/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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! -f OUT.ABACUS/WFC_NAO_K1.txt ]] || + [[ ! -f OUT.ABACUS/WFC_NAO_K36.txt ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi diff --git a/examples/wfc/pw_scf_Al/run.sh b/examples/wfc/pw_scf_Al/run.sh index 8578a2250f..3787fd8634 100644 --- a/examples/wfc/pw_scf_Al/run.sh +++ b/examples/wfc/pw_scf_Al/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/wfc/pw_scf_Al/run.sh b/examples/wfc/pw_scf_Al/run.sh new file mode 100644 index 0000000000..54fc690e5a --- /dev/null +++ b/examples/wfc/pw_scf_Al/run.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output + +if [[ ! -f output ]] || + [[ ! -f OUT.ABACUS/running_scf.log ]] || + [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] +then + echo "job failed!" + exit 1 +else + echo "job is successed!" + exit 0 +fi \ No newline at end of file From f850914e4b139213c82970fa794ea71a973fbbdc Mon Sep 17 00:00:00 2001 From: jie_bao Date: Thu, 14 Nov 2024 17:33:06 +0800 Subject: [PATCH 7/8] fixing file name error --- examples/band/lcao_Si2/run.sh | 1 + examples/band/lcao_Si2/run.sh | 29 --------- examples/band/pw_Al/run.sh | 27 --------- examples/berryphase/lcao_PbTiO3/run.sh | 29 --------- examples/berryphase/pw_PbTiO3/run.sh | 27 --------- examples/bravais_lattice/fcc_SiO2/run.sh | 18 ------ .../bravais_lattice/hexagonal_MoS2/run.sh | 18 ------ examples/bravais_lattice/so_SnTe/run.sh | 18 ------ examples/bsse/water/run.sh | 59 ------------------- .../charge_density/lcao_nspin1_Si2/run.sh | 19 ------ examples/charge_density/pw_nspin1_Al/run.sh | 19 ------ examples/charge_density/pw_nspin2_Fe/run.sh | 20 ------- examples/charge_mixing/pw_Al/run.sh | 40 ------------- examples/compensating_charge/Pt-slab/run.sh | 20 ------- examples/deepks/lcao_CsPbI3/run.sh | 18 ------ examples/deepks/lcao_H2O/run.sh | 18 ------ examples/deepks/pw_H2O/run.sh | 18 ------ .../density_matrix/lcao_nspin1_Si2/run.sh | 21 ------- examples/dft_plus_u/NiO/run.sh | 18 ------ examples/dipole_correction/Pt-slab/run.sh | 28 --------- examples/dos/lcao_Si2/run.sh | 32 ---------- examples/dos/pw_Al/run.sh | 32 ---------- examples/electric_field/Pt-slab/run.sh | 20 ------- .../electrostatic_potential/lcao_Si/run.sh | 18 ------ examples/force/pw_Si2/run.sh | 18 ------ examples/hse/lcao_Si2/run.sh | 20 ------- .../implicit_solvation_model/Pt-slab/run.sh | 18 ------ examples/matrix_hs/out_hs2_multik/run.sh | 20 ------- examples/matrix_hs/out_hs_gammaonly/run.sh | 20 ------- examples/matrix_hs/out_hs_multik/run.sh | 34 ----------- examples/matrix_hs/out_s_multik/run.sh | 18 ------ examples/md/lcao_gammaonly_Si8/run.sh | 43 -------------- examples/mulliken/lcao_Si2/run.sh | 19 ------ .../BCC_Fe_NC_ground_state/run.sh | 19 ------ examples/relax/lcao_gammaonly_Si2/run.sh | 18 ------ examples/relax/pw_al/run.sh | 18 ------ examples/scf/lcao_Cu/run.sh | 18 ------ examples/scf/lcao_Si2/run.sh | 18 ------ examples/scf/lcao_ZnO/run.sh | 18 ------ examples/scf/pw_Si2/run.sh | 18 ------ examples/smearing/lcao_fe/run.sh | 29 --------- examples/soc/pw_GaAs/run.sh | 29 --------- examples/spin_polarized/AFM/run.sh | 19 ------ examples/spin_polarized/ATOM/run.sh | 18 ------ examples/spin_polarized/FM/run.sh | 19 ------ examples/stochastic/pw_Si2/run.sh | 18 ------ examples/stochastic/pw_md_Al/run.sh | 18 ------ examples/stress/pw_Si2/run.sh | 18 ------ .../Absoption_spectrum/H2_length/run.sh | 18 ------ .../Absoption_spectrum/H2_velocity/run.sh | 18 ------ examples/ultrasoft/bcc_Fe/run.sh | 18 ------ examples/vdw/si2-vdwd2/run.sh | 28 --------- examples/vdw/si2-vdwd3/run.sh | 33 ----------- examples/wfc/lcao_ienvelope_Si2/run.sh | 28 --------- examples/wfc/lcao_scf_Si2/run.sh | 20 ------- examples/wfc/pw_scf_Al/run.sh | 18 ------ 56 files changed, 1 insertion(+), 1252 deletions(-) delete mode 100644 examples/band/lcao_Si2/run.sh delete mode 100644 examples/band/pw_Al/run.sh delete mode 100644 examples/berryphase/lcao_PbTiO3/run.sh delete mode 100644 examples/berryphase/pw_PbTiO3/run.sh delete mode 100644 examples/bravais_lattice/fcc_SiO2/run.sh delete mode 100644 examples/bravais_lattice/hexagonal_MoS2/run.sh delete mode 100644 examples/bravais_lattice/so_SnTe/run.sh delete mode 100755 examples/bsse/water/run.sh delete mode 100644 examples/charge_density/lcao_nspin1_Si2/run.sh delete mode 100644 examples/charge_density/pw_nspin1_Al/run.sh delete mode 100644 examples/charge_density/pw_nspin2_Fe/run.sh delete mode 100644 examples/charge_mixing/pw_Al/run.sh delete mode 100644 examples/compensating_charge/Pt-slab/run.sh delete mode 100755 examples/deepks/lcao_CsPbI3/run.sh delete mode 100755 examples/deepks/lcao_H2O/run.sh delete mode 100755 examples/deepks/pw_H2O/run.sh delete mode 100644 examples/density_matrix/lcao_nspin1_Si2/run.sh delete mode 100644 examples/dft_plus_u/NiO/run.sh delete mode 100644 examples/dipole_correction/Pt-slab/run.sh delete mode 100644 examples/dos/lcao_Si2/run.sh delete mode 100644 examples/dos/pw_Al/run.sh delete mode 100644 examples/electric_field/Pt-slab/run.sh delete mode 100644 examples/electrostatic_potential/lcao_Si/run.sh delete mode 100644 examples/force/pw_Si2/run.sh delete mode 100644 examples/hse/lcao_Si2/run.sh delete mode 100644 examples/implicit_solvation_model/Pt-slab/run.sh delete mode 100644 examples/matrix_hs/out_hs2_multik/run.sh delete mode 100644 examples/matrix_hs/out_hs_gammaonly/run.sh delete mode 100644 examples/matrix_hs/out_hs_multik/run.sh delete mode 100644 examples/matrix_hs/out_s_multik/run.sh delete mode 100644 examples/md/lcao_gammaonly_Si8/run.sh delete mode 100644 examples/mulliken/lcao_Si2/run.sh delete mode 100644 examples/noncollinear/BCC_Fe_NC_ground_state/run.sh delete mode 100644 examples/relax/lcao_gammaonly_Si2/run.sh delete mode 100644 examples/relax/pw_al/run.sh delete mode 100644 examples/scf/lcao_Cu/run.sh delete mode 100644 examples/scf/lcao_Si2/run.sh delete mode 100644 examples/scf/lcao_ZnO/run.sh delete mode 100644 examples/scf/pw_Si2/run.sh delete mode 100644 examples/smearing/lcao_fe/run.sh delete mode 100644 examples/soc/pw_GaAs/run.sh delete mode 100644 examples/spin_polarized/AFM/run.sh delete mode 100644 examples/spin_polarized/ATOM/run.sh delete mode 100644 examples/spin_polarized/FM/run.sh delete mode 100644 examples/stochastic/pw_Si2/run.sh delete mode 100644 examples/stochastic/pw_md_Al/run.sh delete mode 100644 examples/stress/pw_Si2/run.sh delete mode 100644 examples/tddft/Absoption_spectrum/H2_length/run.sh delete mode 100644 examples/tddft/Absoption_spectrum/H2_velocity/run.sh delete mode 100644 examples/ultrasoft/bcc_Fe/run.sh delete mode 100644 examples/vdw/si2-vdwd2/run.sh delete mode 100644 examples/vdw/si2-vdwd3/run.sh delete mode 100644 examples/wfc/lcao_ienvelope_Si2/run.sh delete mode 100644 examples/wfc/lcao_scf_Si2/run.sh delete mode 100644 examples/wfc/pw_scf_Al/run.sh diff --git a/examples/band/lcao_Si2/run.sh b/examples/band/lcao_Si2/run.sh index 0310662e3f..b8056f66b9 100644 --- a/examples/band/lcao_Si2/run.sh +++ b/examples/band/lcao_Si2/run.sh @@ -1,5 +1,6 @@ #!/bin/bash +ahahsdhfashdfhasd 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 $2}' ../../SETENV) diff --git a/examples/band/lcao_Si2/run.sh b/examples/band/lcao_Si2/run.sh deleted file mode 100644 index 51434d25a6..0000000000 --- a/examples/band/lcao_Si2/run.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output -cp INPUT2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -rm INPUT - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! -f OUT.ABACUS/BANDS_1.dat ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi - - diff --git a/examples/band/pw_Al/run.sh b/examples/band/pw_Al/run.sh deleted file mode 100644 index 3593cd27aa..0000000000 --- a/examples/band/pw_Al/run.sh +++ /dev/null @@ -1,27 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output -cp INPUT2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -rm INPUT - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! -f OUT.ABACUS/BANDS_1.dat ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/berryphase/lcao_PbTiO3/run.sh b/examples/berryphase/lcao_PbTiO3/run.sh deleted file mode 100644 index d774d06d01..0000000000 --- a/examples/berryphase/lcao_PbTiO3/run.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT-scf INPUT -cp KPT-scf KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output - -cp INPUT-nscf-c INPUT -cp KPT-nscf-c KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -rm INPUT KPT - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/berryphase/pw_PbTiO3/run.sh b/examples/berryphase/pw_PbTiO3/run.sh deleted file mode 100644 index 9296f2912e..0000000000 --- a/examples/berryphase/pw_PbTiO3/run.sh +++ /dev/null @@ -1,27 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT-scf INPUT -cp KPT-scf KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output - -cp INPUT-nscf-c INPUT -cp KPT-nscf-c KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/bravais_lattice/fcc_SiO2/run.sh b/examples/bravais_lattice/fcc_SiO2/run.sh deleted file mode 100644 index dcf57c47f4..0000000000 --- a/examples/bravais_lattice/fcc_SiO2/run.sh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/bravais_lattice/hexagonal_MoS2/run.sh b/examples/bravais_lattice/hexagonal_MoS2/run.sh deleted file mode 100644 index dcf57c47f4..0000000000 --- a/examples/bravais_lattice/hexagonal_MoS2/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/bravais_lattice/so_SnTe/run.sh b/examples/bravais_lattice/so_SnTe/run.sh deleted file mode 100644 index dcf57c47f4..0000000000 --- a/examples/bravais_lattice/so_SnTe/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/bsse/water/run.sh b/examples/bsse/water/run.sh deleted file mode 100755 index 9d8995f3fa..0000000000 --- a/examples/bsse/water/run.sh +++ /dev/null @@ -1,59 +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) - -if [[ $ABACUS_NPROCS -gt 8 ]];then - ABACUS_NPROCS=8 -fi - -cp STRU_0 STRU -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H2O_scf.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2O.log -cp STRU_1 STRU -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee O_scf.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_O.log -cp STRU_2 STRU -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H1_scf.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H1.log -cp STRU_3 STRU -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee H2_scf.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2.log - -rm STRU - -E_H2O=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H2O.log | awk '{printf $2}') -E_O=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_O.log | awk '{printf $2}') -E_H1=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H1.log | awk '{printf $2}') -E_H2=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H2.log | awk '{printf $2}') -result=$(echo "scale=12; ${E_H2O} - ${E_O} - ${E_H1} - ${E_H2}" | bc -l) -echo $result > result.out -echo "E_H2O: $E_H2O" >> result.out -echo "E_O: $E_O" >> result.out -echo "E_H1: $E_H1" >> result.out -echo "E_H2: $E_H2" >> result.out -result_ref=$(cat result.ref | head -1) -difference=$(echo "scale=12; $result - $result_ref" | bc -l) -abs_difference=$(echo "scale=12; if ($difference < 0) $difference * -1 else $difference" | bc) - -if [[ ! -f H2O_scf.output ]] || - [[ ! -f O_scf.output ]] || - [[ ! -f H1_scf.output ]] || - [[ ! -f H2_scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf_H2O.log ]] || - [[ ! -f OUT.ABACUS/running_scf_O.log ]] || - [[ ! -f OUT.ABACUS/running_scf_H1.log ]] || - [[ ! -f OUT.ABACUS/running_scf_H2.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H2O.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_O.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H1.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf_H2.log)" == " Total Time :"* ) ]] || - [ $(echo "$abs_difference < 0.00001" | bc) -ne 1 ] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/charge_density/lcao_nspin1_Si2/run.sh b/examples/charge_density/lcao_nspin1_Si2/run.sh deleted file mode 100644 index a8e79969a4..0000000000 --- a/examples/charge_density/lcao_nspin1_Si2/run.sh +++ /dev/null @@ -1,19 +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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin1_Al/run.sh b/examples/charge_density/pw_nspin1_Al/run.sh deleted file mode 100644 index a8e79969a4..0000000000 --- a/examples/charge_density/pw_nspin1_Al/run.sh +++ /dev/null @@ -1,19 +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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin2_Fe/run.sh b/examples/charge_density/pw_nspin2_Fe/run.sh deleted file mode 100644 index f52f08a7da..0000000000 --- a/examples/charge_density/pw_nspin2_Fe/run.sh +++ /dev/null @@ -1,20 +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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || - [[ ! -f OUT.ABACUS/SPIN2_CHG.cube ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/charge_mixing/pw_Al/run.sh b/examples/charge_mixing/pw_Al/run.sh deleted file mode 100644 index 4320b2a86b..0000000000 --- a/examples/charge_mixing/pw_Al/run.sh +++ /dev/null @@ -1,40 +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 $2}' ../../SETENV) - -cp INPUT_1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log -cp INPUT_2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log -cp INPUT_3 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf3.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf3.log -cp INPUT_4 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf4.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf4.log - -rm INPUT - -if [[ ! -f scf1.output ]] || - [[ ! -f scf2.output ]] || - [[ ! -f scf3.output ]] || - [[ ! -f scf4.output ]] || - [[ ! -f OUT.ABACUS/running_scf1.log ]] || - [[ ! -f OUT.ABACUS/running_scf2.log ]] || - [[ ! -f OUT.ABACUS/running_scf3.log ]] || - [[ ! -f OUT.ABACUS/running_scf4.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf4.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/compensating_charge/Pt-slab/run.sh b/examples/compensating_charge/Pt-slab/run.sh deleted file mode 100644 index 3eaeab09c8..0000000000 --- a/examples/compensating_charge/Pt-slab/run.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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} ${ABACUS_PATH} | tee scf.output - -rm KPT - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/deepks/lcao_CsPbI3/run.sh b/examples/deepks/lcao_CsPbI3/run.sh deleted file mode 100755 index 2d12dd1027..0000000000 --- a/examples/deepks/lcao_CsPbI3/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/deepks/lcao_H2O/run.sh b/examples/deepks/lcao_H2O/run.sh deleted file mode 100755 index 2d12dd1027..0000000000 --- a/examples/deepks/lcao_H2O/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/deepks/pw_H2O/run.sh b/examples/deepks/pw_H2O/run.sh deleted file mode 100755 index 358b4941bd..0000000000 --- a/examples/deepks/pw_H2O/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} ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.abacus/running_gen_bessel.log ]] || - [[ ! ( "$(tail -1 OUT.abacus/running_gen_bessel.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/density_matrix/lcao_nspin1_Si2/run.sh b/examples/density_matrix/lcao_nspin1_Si2/run.sh deleted file mode 100644 index acf867279e..0000000000 --- a/examples/density_matrix/lcao_nspin1_Si2/run.sh +++ /dev/null @@ -1,21 +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} ${ABACUS_PATH} | tee output - -rm KPT - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/SPIN1_DM ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/dft_plus_u/NiO/run.sh b/examples/dft_plus_u/NiO/run.sh deleted file mode 100644 index 98e43924d8..0000000000 --- a/examples/dft_plus_u/NiO/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.NiO/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.NiO/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/dipole_correction/Pt-slab/run.sh b/examples/dipole_correction/Pt-slab/run.sh deleted file mode 100644 index 3e7749c239..0000000000 --- a/examples/dipole_correction/Pt-slab/run.sh +++ /dev/null @@ -1,28 +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 $2}' ../../SETENV) - -cp INPUT1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log -cp INPUT2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log - -rm INPUT KPT - -if [[ ! -f scf1.output ]] || - [[ ! -f scf2.output ]] || - [[ ! -f OUT.ABACUS/running_scf1.log ]] || - [[ ! -f OUT.ABACUS/running_scf2.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/dos/lcao_Si2/run.sh b/examples/dos/lcao_Si2/run.sh deleted file mode 100644 index ee3a6f0471..0000000000 --- a/examples/dos/lcao_Si2/run.sh +++ /dev/null @@ -1,32 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT1 INPUT -cp KPT1 KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output - -cp INPUT2 INPUT -cp KPT2 KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -rm INPUT KPT - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! -f OUT.ABACUS/DOS1 ]] || - [[ ! -f OUT.ABACUS/DOS1_smearing.dat ]] || - [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/dos/pw_Al/run.sh b/examples/dos/pw_Al/run.sh deleted file mode 100644 index ee3a6f0471..0000000000 --- a/examples/dos/pw_Al/run.sh +++ /dev/null @@ -1,32 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT1 INPUT -cp KPT1 KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output - -cp INPUT2 INPUT -cp KPT2 KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -rm INPUT KPT - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! -f OUT.ABACUS/DOS1 ]] || - [[ ! -f OUT.ABACUS/DOS1_smearing.dat ]] || - [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/electric_field/Pt-slab/run.sh b/examples/electric_field/Pt-slab/run.sh deleted file mode 100644 index 3eaeab09c8..0000000000 --- a/examples/electric_field/Pt-slab/run.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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} ${ABACUS_PATH} | tee scf.output - -rm KPT - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/electrostatic_potential/lcao_Si/run.sh b/examples/electrostatic_potential/lcao_Si/run.sh deleted file mode 100644 index 0c25cb966e..0000000000 --- a/examples/electrostatic_potential/lcao_Si/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/force/pw_Si2/run.sh b/examples/force/pw_Si2/run.sh deleted file mode 100644 index e3b0dfde1a..0000000000 --- a/examples/force/pw_Si2/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/hse/lcao_Si2/run.sh b/examples/hse/lcao_Si2/run.sh deleted file mode 100644 index e1336b2c7d..0000000000 --- a/examples/hse/lcao_Si2/run.sh +++ /dev/null @@ -1,20 +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 $2}' ../../SETENV) - -# use OMP but not MPI in HSE -allprocess=$((${ABACUS_NPROCS} * ${ABACUS_THREADS})) -OMP_NUM_THREADS=${allprocess} mpirun -np 1 ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/implicit_solvation_model/Pt-slab/run.sh b/examples/implicit_solvation_model/Pt-slab/run.sh deleted file mode 100644 index e3b0dfde1a..0000000000 --- a/examples/implicit_solvation_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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs2_multik/run.sh b/examples/matrix_hs/out_hs2_multik/run.sh deleted file mode 100644 index 7669e8b6c6..0000000000 --- a/examples/matrix_hs/out_hs2_multik/run.sh +++ /dev/null @@ -1,20 +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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.autotest/running_scf.log ]] || - [[ ! -f OUT.autotest/data-HR-sparse_SPIN0.csr ]] || - [[ ! -f OUT.autotest/data-SR-sparse_SPIN0.csr ]] || - [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs_gammaonly/run.sh b/examples/matrix_hs/out_hs_gammaonly/run.sh deleted file mode 100644 index 2de242b712..0000000000 --- a/examples/matrix_hs/out_hs_gammaonly/run.sh +++ /dev/null @@ -1,20 +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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.autotest/running_scf.log ]] || - [[ ! -f OUT.autotest/data-0-H ]] || - [[ ! -f OUT.autotest/data-0-S ]] || - [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/matrix_hs/out_hs_multik/run.sh b/examples/matrix_hs/out_hs_multik/run.sh deleted file mode 100644 index 1a2af23eab..0000000000 --- a/examples/matrix_hs/out_hs_multik/run.sh +++ /dev/null @@ -1,34 +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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.autotest/running_scf.log ]] || - [[ ! -f OUT.autotest/data-0-H ]] || - [[ ! -f OUT.autotest/data-0-S ]] || - [[ ! -f OUT.autotest/data-1-H ]] || - [[ ! -f OUT.autotest/data-1-S ]] || - [[ ! -f OUT.autotest/data-2-H ]] || - [[ ! -f OUT.autotest/data-2-S ]] || - [[ ! -f OUT.autotest/data-3-H ]] || - [[ ! -f OUT.autotest/data-3-S ]] || - [[ ! -f OUT.autotest/data-4-H ]] || - [[ ! -f OUT.autotest/data-4-S ]] || - [[ ! -f OUT.autotest/data-5-H ]] || - [[ ! -f OUT.autotest/data-5-S ]] || - [[ ! -f OUT.autotest/data-6-H ]] || - [[ ! -f OUT.autotest/data-6-S ]] || - [[ ! -f OUT.autotest/data-7-H ]] || - [[ ! -f OUT.autotest/data-7-S ]] || - [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/matrix_hs/out_s_multik/run.sh b/examples/matrix_hs/out_s_multik/run.sh deleted file mode 100644 index fb97ff52ae..0000000000 --- a/examples/matrix_hs/out_s_multik/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.autotest/running_get_S.log ]] || - [[ ! -f OUT.autotest/SR.csr ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/md/lcao_gammaonly_Si8/run.sh b/examples/md/lcao_gammaonly_Si8/run.sh deleted file mode 100644 index ebbc005deb..0000000000 --- a/examples/md/lcao_gammaonly_Si8/run.sh +++ /dev/null @@ -1,43 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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) - -for i in $( seq 0 7 ) -do - cp INPUT_$i INPUT - OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee md$i.output -done - -rm INPUT - -outputs=(md0.output md1.output md2.output md3.output md4.output md5.output md6.output md7.output) -logs=(OUT.Si_nve/running_md.log OUT.Si_nhc_nvt/running_md.log OUT.Si_lgv/running_md.log OUT.Si_anderson/running_md.log OUT.Si_msst/running_md.log OUT.Si_berendsen/running_md.log OUT.Si_rescaling/running_md.log OUT.Si_rescale_v/running_md.log) - -allpass=1 - -for i in "${outputs[@]}";do - if [ ! -f "$i" ];then - echo "No file: $i !" - allpass=0 - fi -done - -for i in "${logs[@]}";do - if [ ! -f "$i" ];then - echo "No file: $i !" - allpass=0 - elif [[ ! ( "$(tail -1 $i)" == " Total Time :"* ) ]];then - echo "File is not normal end: $i !" - allpass=0 - fi -done - -if [ $allpass == 0 ];then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/mulliken/lcao_Si2/run.sh b/examples/mulliken/lcao_Si2/run.sh deleted file mode 100644 index 68f420e61f..0000000000 --- a/examples/mulliken/lcao_Si2/run.sh +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/mulliken.txt ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh b/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh deleted file mode 100644 index b0312169f3..0000000000 --- a/examples/noncollinear/BCC_Fe_NC_ground_state/run.sh +++ /dev/null @@ -1,19 +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} ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/mulliken.txt ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/relax/lcao_gammaonly_Si2/run.sh b/examples/relax/lcao_gammaonly_Si2/run.sh deleted file mode 100644 index 8d501e599b..0000000000 --- a/examples/relax/lcao_gammaonly_Si2/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} ${ABACUS_PATH} | tee relax.output - -if [[ ! -f relax.output ]] || - [[ ! -f OUT.ABACUS/running_relax.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_relax.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/relax/pw_al/run.sh b/examples/relax/pw_al/run.sh deleted file mode 100644 index 7849fc0a59..0000000000 --- a/examples/relax/pw_al/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} ${ABACUS_PATH} | tee relax.output - -if [[ ! -f relax.output ]] || - [[ ! -f OUT.ABACUS/running_cell-relax.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_cell-relax.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/scf/lcao_Cu/run.sh b/examples/scf/lcao_Cu/run.sh deleted file mode 100644 index e3b0dfde1a..0000000000 --- a/examples/scf/lcao_Cu/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/scf/lcao_Si2/run.sh b/examples/scf/lcao_Si2/run.sh deleted file mode 100644 index e3b0dfde1a..0000000000 --- a/examples/scf/lcao_Si2/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/scf/lcao_ZnO/run.sh b/examples/scf/lcao_ZnO/run.sh deleted file mode 100644 index e3b0dfde1a..0000000000 --- a/examples/scf/lcao_ZnO/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/scf/pw_Si2/run.sh b/examples/scf/pw_Si2/run.sh deleted file mode 100644 index e3b0dfde1a..0000000000 --- a/examples/scf/pw_Si2/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 is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/smearing/lcao_fe/run.sh b/examples/smearing/lcao_fe/run.sh deleted file mode 100644 index 691a5fa747..0000000000 --- a/examples/smearing/lcao_fe/run.sh +++ /dev/null @@ -1,29 +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 $2}' ../../SETENV) - -cp INPUT_1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output -mv OUT.autotest/running_scf.log OUT.autotest/running_scf1.log -cp INPUT_2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output -mv OUT.autotest/running_scf.log OUT.autotest/running_scf2.log - -rm INPUT - -if [[ ! -f scf1.output ]] || - [[ ! -f scf2.output ]] || - [[ ! -f OUT.autotest/running_scf1.log ]] || - [[ ! -f OUT.autotest/running_scf2.log ]] || - [[ ! ( "$(tail -1 OUT.autotest/running_scf1.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.autotest/running_scf2.log)" == " Total Time :"* ) ]] - -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/soc/pw_GaAs/run.sh b/examples/soc/pw_GaAs/run.sh deleted file mode 100644 index cb4c62cfa4..0000000000 --- a/examples/soc/pw_GaAs/run.sh +++ /dev/null @@ -1,29 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT-scf INPUT -cp KPT-scf KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output - -cp INPUT-nscf INPUT -cp KPT-nscf KPT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee nscf.output - -rm INPUT KPT - -if [[ ! -f scf.output ]] || - [[ ! -f nscf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_nscf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/spin_polarized/AFM/run.sh b/examples/spin_polarized/AFM/run.sh deleted file mode 100644 index b0312169f3..0000000000 --- a/examples/spin_polarized/AFM/run.sh +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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} ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/mulliken.txt ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/spin_polarized/ATOM/run.sh b/examples/spin_polarized/ATOM/run.sh deleted file mode 100644 index 662569dc9a..0000000000 --- a/examples/spin_polarized/ATOM/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 1 ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/spin_polarized/FM/run.sh b/examples/spin_polarized/FM/run.sh deleted file mode 100644 index b0312169f3..0000000000 --- a/examples/spin_polarized/FM/run.sh +++ /dev/null @@ -1,19 +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} ${ABACUS_PATH} | tee scf.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/mulliken.txt ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/stochastic/pw_Si2/run.sh b/examples/stochastic/pw_Si2/run.sh deleted file mode 100644 index 134357b2c4..0000000000 --- a/examples/stochastic/pw_Si2/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 is successed!" - exit 0 -fi diff --git a/examples/stochastic/pw_md_Al/run.sh b/examples/stochastic/pw_md_Al/run.sh deleted file mode 100644 index bd19fddf0a..0000000000 --- a/examples/stochastic/pw_md_Al/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_md.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_md.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/stress/pw_Si2/run.sh b/examples/stress/pw_Si2/run.sh deleted file mode 100644 index 134357b2c4..0000000000 --- a/examples/stress/pw_Si2/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 is successed!" - exit 0 -fi diff --git a/examples/tddft/Absoption_spectrum/H2_length/run.sh b/examples/tddft/Absoption_spectrum/H2_length/run.sh deleted file mode 100644 index 8daf484ec8..0000000000 --- a/examples/tddft/Absoption_spectrum/H2_length/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} ${ABACUS_PATH} | tee relax.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/tddft/Absoption_spectrum/H2_velocity/run.sh b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh deleted file mode 100644 index 8daf484ec8..0000000000 --- a/examples/tddft/Absoption_spectrum/H2_velocity/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} ${ABACUS_PATH} | tee relax.output - -if [[ ! -f scf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file diff --git a/examples/ultrasoft/bcc_Fe/run.sh b/examples/ultrasoft/bcc_Fe/run.sh deleted file mode 100644 index 134357b2c4..0000000000 --- a/examples/ultrasoft/bcc_Fe/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 is successed!" - exit 0 -fi diff --git a/examples/vdw/si2-vdwd2/run.sh b/examples/vdw/si2-vdwd2/run.sh deleted file mode 100644 index 0fd50ef701..0000000000 --- a/examples/vdw/si2-vdwd2/run.sh +++ /dev/null @@ -1,28 +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 $2}' ../../SETENV) - -cp INPUT1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log -cp INPUT2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log - -rm INPUT - -if [[ ! -f scf1.output ]] || - [[ ! -f scf2.output ]] || - [[ ! -f OUT.ABACUS/running_scf1.log ]] || - [[ ! -f OUT.ABACUS/running_scf2.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/vdw/si2-vdwd3/run.sh b/examples/vdw/si2-vdwd3/run.sh deleted file mode 100644 index 1930152c65..0000000000 --- a/examples/vdw/si2-vdwd3/run.sh +++ /dev/null @@ -1,33 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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 $2}' ../../SETENV) - -cp INPUT1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log -cp INPUT2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log -cp INPUT3 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf3.output -mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf3.log -rm INPUT - -if [[ ! -f scf1.output ]] || - [[ ! -f scf2.output ]] || - [[ ! -f scf3.output ]] || - [[ ! -f OUT.ABACUS/running_scf1.log ]] || - [[ ! -f OUT.ABACUS/running_scf2.log ]] || - [[ ! -f OUT.ABACUS/running_scf3.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/wfc/lcao_ienvelope_Si2/run.sh b/examples/wfc/lcao_ienvelope_Si2/run.sh deleted file mode 100644 index 6df49f7af3..0000000000 --- a/examples/wfc/lcao_ienvelope_Si2/run.sh +++ /dev/null @@ -1,28 +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 $2}' ../../SETENV) - -cp INPUT1 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output -cp INPUT2 INPUT -OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee get_wf.output - -rm INPUT - -if [[ ! -f scf.output ]] || - [[ ! -f get_wf.output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/running_get_wf.log ]] || - [[ ! -f OUT.ABACUS/WFC_NAO_K1.txt ]] || - [[ ! -f OUT.ABACUS/WFC_NAO_K36.txt ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_get_wf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/wfc/lcao_scf_Si2/run.sh b/examples/wfc/lcao_scf_Si2/run.sh deleted file mode 100644 index 164c05c92a..0000000000 --- a/examples/wfc/lcao_scf_Si2/run.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -ABACUS_PATH=$(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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! -f OUT.ABACUS/WFC_NAO_K1.txt ]] || - [[ ! -f OUT.ABACUS/WFC_NAO_K36.txt ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi diff --git a/examples/wfc/pw_scf_Al/run.sh b/examples/wfc/pw_scf_Al/run.sh deleted file mode 100644 index 54fc690e5a..0000000000 --- a/examples/wfc/pw_scf_Al/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} ${ABACUS_PATH} | tee output - -if [[ ! -f output ]] || - [[ ! -f OUT.ABACUS/running_scf.log ]] || - [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] -then - echo "job failed!" - exit 1 -else - echo "job is successed!" - exit 0 -fi \ No newline at end of file From dc0032f33e797798dcbef1dfaec0ee10dcbb820f Mon Sep 17 00:00:00 2001 From: jie_bao Date: Thu, 14 Nov 2024 17:35:02 +0800 Subject: [PATCH 8/8] minor fix of a file (I do not tell you which one) --- examples/band/lcao_Si2/run.sh | 1 - 1 file changed, 1 deletion(-) diff --git a/examples/band/lcao_Si2/run.sh b/examples/band/lcao_Si2/run.sh index b8056f66b9..0310662e3f 100644 --- a/examples/band/lcao_Si2/run.sh +++ b/examples/band/lcao_Si2/run.sh @@ -1,6 +1,5 @@ #!/bin/bash -ahahsdhfashdfhasd 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)