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/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/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/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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/bravais_lattice/hexagonal_MoS2/run.sh b/examples/bravais_lattice/hexagonal_MoS2/run.sh index 2fb9463965..4b536d7af5 100644 --- a/examples/bravais_lattice/hexagonal_MoS2/run.sh +++ b/examples/bravais_lattice/hexagonal_MoS2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/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/bsse/water/INPUT b/examples/bsse/water/INPUT index 7ed4c246ac..d3a05e351d 100644 --- a/examples/bsse/water/INPUT +++ b/examples/bsse/water/INPUT @@ -1,17 +1,21 @@ +#this is the input of using counterpoise to correct the BSSE error +# INPUT_PARAMETERS #Parameters (General) pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 60 ### 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 -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 0.02 +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/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/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/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/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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/charge_density/pw_nspin1_Al/INPUT b/examples/charge_density/pw_nspin1_Al/INPUT index dcdda2e324..3abe224685 100644 --- a/examples/charge_density/pw_nspin1_Al/INPUT +++ b/examples/charge_density/pw_nspin1_Al/INPUT @@ -9,7 +9,7 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensur scf_thr 1.0e-8 // about iteration scf_nmax 100 smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.01 #Parameters (File) out_chg 1 diff --git a/examples/charge_density/pw_nspin1_Al/run.sh b/examples/charge_density/pw_nspin1_Al/run.sh index 7cb86440b2..78603c1ae0 100644 --- a/examples/charge_density/pw_nspin1_Al/run.sh +++ b/examples/charge_density/pw_nspin1_Al/run.sh @@ -11,9 +11,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/SPIN1_CHG.cube ]] || [[ ! ( "$(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_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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/charge_mixing/pw_Al/run.sh b/examples/charge_mixing/pw_Al/run.sh index 9108db15d5..b2480c79f6 100644 --- a/examples/charge_mixing/pw_Al/run.sh +++ b/examples/charge_mixing/pw_Al/run.sh @@ -32,9 +32,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf4.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/compensating_charge/Pt-slab/INPUT b/examples/compensating_charge/Pt-slab/INPUT index ca09c59de1..bc3f1819fe 100644 --- a/examples/compensating_charge/Pt-slab/INPUT +++ b/examples/compensating_charge/Pt-slab/INPUT @@ -8,9 +8,9 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is scf_nmax 200 scf_thr 1.0e-7 basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.1 diff --git a/examples/compensating_charge/Pt-slab/run.sh b/examples/compensating_charge/Pt-slab/run.sh index da1361ee59..798eb78cb5 100644 --- a/examples/compensating_charge/Pt-slab/run.sh +++ b/examples/compensating_charge/Pt-slab/run.sh @@ -12,9 +12,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT index 38f5ecc339..95219a13fd 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 ### 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 #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 -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_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 ]] || [[ ! ( "$(tail -1 OUT.abacus/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/deepks/lcao_H2O/INPUT b/examples/deepks/lcao_H2O/INPUT index 9ef48e3f8c..ea99ce03b3 100644 --- a/examples/deepks/lcao_H2O/INPUT +++ b/examples/deepks/lcao_H2O/INPUT @@ -8,7 +8,7 @@ nbands 16 symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 5 @@ -18,7 +18,7 @@ gamma_only 0 #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden @@ -33,4 +33,6 @@ deepks_model model.ptg deepks_bandgap 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/deepks/lcao_H2O/run.sh b/examples/deepks/lcao_H2O/run.sh index d6ded4ff95..8b0a373e6c 100755 --- a/examples/deepks/lcao_H2O/run.sh +++ b/examples/deepks/lcao_H2O/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.abacus/running_scf.log ]] || [[ ! ( "$(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/pw_H2O/INPUT b/examples/deepks/pw_H2O/INPUT index 0adf02ebd6..f0ae746b3b 100644 --- a/examples/deepks/pw_H2O/INPUT +++ b/examples/deepks/pw_H2O/INPUT @@ -14,11 +14,11 @@ 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 -smearing_sigma 0.1 +smearing_sigma 0.015 #Parameters (5.Mixing) mixing_type broyden 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/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 ]] || [[ ! ( "$(tail -1 OUT.abacus/running_gen_bessel.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/density_matrix/lcao_nspin1_Si2/INPUT b/examples/density_matrix/lcao_nspin1_Si2/INPUT index 61d89231ec..0e0cf86d34 100644 --- a/examples/density_matrix/lcao_nspin1_Si2/INPUT +++ b/examples/density_matrix/lcao_nspin1_Si2/INPUT @@ -8,7 +8,7 @@ nbands 16 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-7 // about iteration scf_nmax 100 #Parameters (File) @@ -16,4 +16,6 @@ gamma_only 1 out_dm 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/density_matrix/lcao_nspin1_Si2/run.sh b/examples/density_matrix/lcao_nspin1_Si2/run.sh index b38aeabfb2..cf2d6c6f39 100644 --- a/examples/density_matrix/lcao_nspin1_Si2/run.sh +++ b/examples/density_matrix/lcao_nspin1_Si2/run.sh @@ -13,9 +13,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/SPIN1_DM ]] || [[ ! ( "$(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/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/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 ]] || [[ ! ( "$(tail -1 OUT.NiO/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/dipole_correction/Pt-slab/run.sh b/examples/dipole_correction/Pt-slab/run.sh index 942cd8eaea..835b024c52 100644 --- a/examples/dipole_correction/Pt-slab/run.sh +++ b/examples/dipole_correction/Pt-slab/run.sh @@ -20,9 +20,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/dos/lcao_Si2/run.sh b/examples/dos/lcao_Si2/run.sh index d5571da71b..9bdfbc75a5 100644 --- a/examples/dos/lcao_Si2/run.sh +++ b/examples/dos/lcao_Si2/run.sh @@ -24,9 +24,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/dos/pw_Al/run.sh b/examples/dos/pw_Al/run.sh index d5571da71b..9bdfbc75a5 100644 --- a/examples/dos/pw_Al/run.sh +++ b/examples/dos/pw_Al/run.sh @@ -24,9 +24,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_nscf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/electric_field/Pt-slab/INPUT b/examples/electric_field/Pt-slab/INPUT index 1c132ff803..450c7f0fda 100644 --- a/examples/electric_field/Pt-slab/INPUT +++ b/examples/electric_field/Pt-slab/INPUT @@ -8,9 +8,9 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is scf_nmax 200 scf_thr 1.0e-7 basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.1 diff --git a/examples/electric_field/Pt-slab/run.sh b/examples/electric_field/Pt-slab/run.sh index da1361ee59..798eb78cb5 100644 --- a/examples/electric_field/Pt-slab/run.sh +++ b/examples/electric_field/Pt-slab/run.sh @@ -12,9 +12,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/fixed_occupations/INPUT b/examples/fixed_occupations/INPUT index d7c4e63a27..fe015ce0cd 100644 --- a/examples/fixed_occupations/INPUT +++ b/examples/fixed_occupations/INPUT @@ -1,5 +1,5 @@ INPUT_PARAMETERS -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] nbands 220 scf_nmax 400 scf_thr 1e-08 @@ -12,7 +12,7 @@ pseudo_dir ../../tests/PP_ORB orbital_dir ../../tests/PP_ORB nspin 2 nelec 254 -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. relax_nmax 50 cal_force 1 force_thr_ev 0.01 @@ -24,4 +24,6 @@ suffix autotest calculation relax -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/force/pw_Si2/run.sh b/examples/force/pw_Si2/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/force/pw_Si2/run.sh +++ b/examples/force/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/gpu/si16_lcao/INPUT b/examples/gpu/si16_lcao/INPUT index 1d3534d4c0..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. @@ -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_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/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..f7d7a5b826 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 @@ -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 @@ -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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/implicit_solvation_model/Pt-slab/INPUT b/examples/implicit_solvation_model/Pt-slab/INPUT index 2f6b722826..498622e133 100644 --- a/examples/implicit_solvation_model/Pt-slab/INPUT +++ b/examples/implicit_solvation_model/Pt-slab/INPUT @@ -8,9 +8,9 @@ ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is scf_nmax 200 scf_thr 1.0e-7 basis_type pw -gamma_only 1 ### Abacus will generate KPT file when gamma_only=1. +gamma_only 1 ### Abacus will generate/overwrite a KPT file when gamma_only is set to 1. smearing_method gauss -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.1 diff --git a/examples/implicit_solvation_model/Pt-slab/run.sh b/examples/implicit_solvation_model/Pt-slab/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/implicit_solvation_model/Pt-slab/run.sh +++ b/examples/implicit_solvation_model/Pt-slab/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/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..01da910f27 100644 --- a/examples/interface_dpgen/autotest/INPUT +++ b/examples/interface_dpgen/autotest/INPUT @@ -3,16 +3,16 @@ 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 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 @@ -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..3cd0d6b270 100644 --- a/examples/interface_phonopy/INPUT +++ b/examples/interface_phonopy/INPUT @@ -5,17 +5,17 @@ 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 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 0.015 +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_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/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..3098a45fb1 100644 --- a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT @@ -8,18 +8,18 @@ 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 #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) 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/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 c75c498e78..8e7164ae66 100644 --- a/examples/lr-tddft/lcao_H2O/INPUT +++ b/examples/lr-tddft/lcao_H2O/INPUT @@ -8,17 +8,17 @@ 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 #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 -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_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_hs_gammaonly/INPUT b/examples/matrix_hs/out_hs_gammaonly/INPUT index 89d8d7df7b..9e64491f7c 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 ### 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 ### 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_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/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_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_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 ]] || [[ ! ( "$(tail -1 OUT.autotest/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/matrix_hs/out_s_multik/INPUT b/examples/matrix_hs/out_s_multik/INPUT index f6e285e612..551bd2e5d7 100644 --- a/examples/matrix_hs/out_s_multik/INPUT +++ b/examples/matrix_hs/out_s_multik/INPUT @@ -9,7 +9,7 @@ orbital_dir ../../../tests/PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-8 scf_nmax 1 @@ -18,7 +18,7 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss -smearing_sigma 0.015 +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden @@ -28,4 +28,6 @@ out_mat_hs 1 ks_solver genelpa -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/matrix_hs/out_s_multik/run.sh b/examples/matrix_hs/out_s_multik/run.sh index bede06bb95..f991a4492a 100644 --- a/examples/matrix_hs/out_s_multik/run.sh +++ b/examples/matrix_hs/out_s_multik/run.sh @@ -10,9 +10,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.autotest/running_get_S.log ]] || [[ ! -f OUT.autotest/SR.csr ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/md/lcao_gammaonly_Si8/run.sh b/examples/md/lcao_gammaonly_Si8/run.sh index 9964427fca..599a0e106e 100644 --- a/examples/md/lcao_gammaonly_Si8/run.sh +++ b/examples/md/lcao_gammaonly_Si8/run.sh @@ -35,9 +35,9 @@ for i in "${logs[@]}";do done if [ $allpass == 0 ];then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/mulliken/lcao_Si2/INPUT b/examples/mulliken/lcao_Si2/INPUT index acd9c37797..d89f92c386 100644 --- a/examples/mulliken/lcao_Si2/INPUT +++ b/examples/mulliken/lcao_Si2/INPUT @@ -3,11 +3,13 @@ INPUT_PARAMETERS pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_nmax 100 scf_thr 1e-6 basis_type lcao out_mul 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/mulliken/lcao_Si2/run.sh b/examples/mulliken/lcao_Si2/run.sh index e30a60285e..eaa2c59d07 100644 --- a/examples/mulliken/lcao_Si2/run.sh +++ b/examples/mulliken/lcao_Si2/run.sh @@ -11,9 +11,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/mulliken.txt ]] || [[ ! ( "$(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/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/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/pexsi/md_Si8/INPUT b/examples/pexsi/md_Si8/INPUT index 978b22dee6..b5259c2db6 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 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 #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 @@ -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/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 f2391ecb37..c5f80b9a64 100755 --- a/examples/pexsi/scf_Si64/INPUT +++ b/examples/pexsi/scf_Si64/INPUT @@ -8,10 +8,10 @@ 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 ### 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_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 c63ddf1212..e69be14319 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 @@ -15,11 +15,13 @@ 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 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/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/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/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/pw_al/INPUT b/examples/relax/pw_al/INPUT index abf33a5d6c..21b1d7f999 100644 --- a/examples/relax/pw_al/INPUT +++ b/examples/relax/pw_al/INPUT @@ -13,13 +13,13 @@ 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 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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_cell-relax.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/scf/lcao_Cu/INPUT b/examples/scf/lcao_Cu/INPUT index c55df3cd57..f62917f8cd 100644 --- a/examples/scf/lcao_Cu/INPUT +++ b/examples/scf/lcao_Cu/INPUT @@ -4,12 +4,13 @@ orbital_dir ../../../tests/PP_ORB nbands 10 calculation scf -ecutwfc 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 100 +ecutwfc 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-8 scf_nmax 100 smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.4 @@ -18,4 +19,6 @@ basis_type lcao gamma_only 0 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/scf/lcao_Cu/run.sh b/examples/scf/lcao_Cu/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/scf/lcao_Cu/run.sh +++ b/examples/scf/lcao_Cu/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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_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_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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/scf/lcao_ZnO/INPUT b/examples/scf/lcao_ZnO/INPUT index ef54f123a6..60422b93aa 100644 --- a/examples/scf/lcao_ZnO/INPUT +++ b/examples/scf/lcao_ZnO/INPUT @@ -4,12 +4,12 @@ orbital_dir ../../../tests/PP_ORB nbands 24 calculation scf -ecutwfc 120 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 120 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-8 scf_nmax 100 smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type broyden mixing_beta 0.4 @@ -19,4 +19,6 @@ gamma_only 0 symmetry 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/scf/lcao_ZnO/run.sh b/examples/scf/lcao_ZnO/run.sh index 6e2bcc954d..dc55bc2a3d 100644 --- a/examples/scf/lcao_ZnO/run.sh +++ b/examples/scf/lcao_ZnO/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/smearing/lcao_fe/run.sh b/examples/smearing/lcao_fe/run.sh index 907d3bc3eb..eafa219e5c 100644 --- a/examples/smearing/lcao_fe/run.sh +++ b/examples/smearing/lcao_fe/run.sh @@ -21,9 +21,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(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/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/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/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/ATOM/INPUT b/examples/spin_polarized/ATOM/INPUT index 3c94fdf987..aa1145a759 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 ### 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 #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) 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/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 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/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/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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/stochastic/pw_Si2/run.sh b/examples/stochastic/pw_Si2/run.sh index 35455ab382..bc94ea35da 100644 --- a/examples/stochastic/pw_Si2/run.sh +++ b/examples/stochastic/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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_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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_md.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/stress/pw_Si2/run.sh b/examples/stress/pw_Si2/run.sh index 35455ab382..bc94ea35da 100644 --- a/examples/stress/pw_Si2/run.sh +++ b/examples/stress/pw_Si2/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/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_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 ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi \ No newline at end of file diff --git a/examples/tddft/Absoption_spectrum/H2_velocity/INPUT b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT index ca73491101..370752661f 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/INPUT +++ b/examples/tddft/Absoption_spectrum/H2_velocity/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../../tests/PP_ORB orbital_dir ../../../tests/PP_ORB #Parameters (2.Iteration) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1e-6 scf_nmax 100 @@ -47,4 +47,6 @@ out_efield 1 out_dipole 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/tddft/Absoption_spectrum/H2_velocity/run.sh b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh index 2c81779a2c..222f799fc2 100644 --- a/examples/tddft/Absoption_spectrum/H2_velocity/run.sh +++ b/examples/tddft/Absoption_spectrum/H2_velocity/run.sh @@ -10,9 +10,9 @@ if [[ ! -f scf.output ]] || [[ ! -f OUT.ABACUS/running_scf.log ]] || [[ ! ( "$(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/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/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/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/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 :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/vdw/si2-vdwd3/run.sh b/examples/vdw/si2-vdwd3/run.sh index ab26cc1663..4079650514 100644 --- a/examples/vdw/si2-vdwd3/run.sh +++ b/examples/vdw/si2-vdwd3/run.sh @@ -25,9 +25,9 @@ if [[ ! -f scf1.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/wfc/lcao_ienvelope_Si2/run.sh b/examples/wfc/lcao_ienvelope_Si2/run.sh index 2f3a718373..76b6dee1ef 100644 --- a/examples/wfc/lcao_ienvelope_Si2/run.sh +++ b/examples/wfc/lcao_ienvelope_Si2/run.sh @@ -20,9 +20,9 @@ if [[ ! -f scf.output ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_scf.log)" == " Total Time :"* ) ]] || [[ ! ( "$(tail -1 OUT.ABACUS/running_get_wf.log)" == " Total Time :"* ) ]] then - echo "job is failed!" + echo "job failed!" exit 1 else - echo "job is successed!" + echo "job succeeded!" exit 0 fi diff --git a/examples/wfc/lcao_scf_Si2/INPUT b/examples/wfc/lcao_scf_Si2/INPUT index 784b3a218e..97c5e305c9 100644 --- a/examples/wfc/lcao_scf_Si2/INPUT +++ b/examples/wfc/lcao_scf_Si2/INPUT @@ -8,11 +8,13 @@ nbands 8 basis_type lcao symmetry 0 #Parameters (Accuracy) -ecutwfc 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis. +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] scf_thr 1.0e-7 // about iteration scf_nmax 100 #Parameters (File) out_wfc_lcao 1 -### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file. +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/examples/wfc/lcao_scf_Si2/run.sh b/examples/wfc/lcao_scf_Si2/run.sh index 3e753ae9fa..b3f89aabf2 100644 --- a/examples/wfc/lcao_scf_Si2/run.sh +++ b/examples/wfc/lcao_scf_Si2/run.sh @@ -12,9 +12,9 @@ if [[ ! -f output ]] || [[ ! -f OUT.ABACUS/WFC_NAO_K36.txt ]] || [[ ! ( "$(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/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 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