diff --git a/tests/01_PW/001_PW_UPF100_Al/INPUT b/tests/01_PW/001_PW_UPF100_Al/INPUT index fdc06be5f3..104dab8a9c 100644 --- a/tests/01_PW/001_PW_UPF100_Al/INPUT +++ b/tests/01_PW/001_PW_UPF100_Al/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw -latname fcc +basis_type pw +latname fcc #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -diago_smooth_ethr 1 -use_k_continuity 1 +mixing_type broyden +mixing_beta 0.7 +diago_smooth_ethr 1 +use_k_continuity 1 diff --git a/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT index e38a7a16d9..2dff5725e4 100644 --- a/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT +++ b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random -symmetry 0 -latname bcc -nspin 1 -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +init_wfc random +symmetry 0 +latname bcc +nspin 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT b/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT index 8efca681c2..0b9701bee2 100644 --- a/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT +++ b/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -latname bcc -nspin 2 -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 8 -ecutrho 35 -scf_thr 1e-9 -scf_nmax 50 +ecutwfc 8 +ecutrho 35 +scf_thr 1e-9 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 1.0 -mixing_gg0_mag 1.0 +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 1.0 +mixing_gg0_mag 1.0 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/004_PW_UPF201_Si/INPUT b/tests/01_PW/004_PW_UPF201_Si/INPUT index a2944455c4..1d1a3bccfc 100644 --- a/tests/01_PW/004_PW_UPF201_Si/INPUT +++ b/tests/01_PW/004_PW_UPF201_Si/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/005_PW_UPF201_UPF100/INPUT b/tests/01_PW/005_PW_UPF201_UPF100/INPUT index e53d3ae6d8..4d539ffbd6 100644 --- a/tests/01_PW/005_PW_UPF201_UPF100/INPUT +++ b/tests/01_PW/005_PW_UPF201_UPF100/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB/ +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0074 +smearing_method gauss +smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/006_PW_UPF201_Eu/INPUT b/tests/01_PW/006_PW_UPF201_Eu/INPUT index edaf05df0e..f2ba550f07 100644 --- a/tests/01_PW/006_PW_UPF201_Eu/INPUT +++ b/tests/01_PW/006_PW_UPF201_Eu/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -ntype 1 -nspin 1 -pseudo_dir ../../PP_ORB -symmetry 1 -nbands 10 +INPUT_PARAMETERS +suffix autotest +calculation scf +ntype 1 +nspin 1 +pseudo_dir ../../PP_ORB +symmetry 1 +nbands 10 -ecutwfc 20 -scf_thr 1.0e-7 // about iteration +ecutwfc 20 +scf_thr 1.0e-7 // about iteration -basis_type pw -smearing_method gauss -smearing_sigma 0.002 +basis_type pw +smearing_method gauss +smearing_sigma 0.002 -mixing_type broyden // about charge mixing -mixing_beta 0.7 +mixing_type broyden // about charge mixing +mixing_beta 0.7 diff --git a/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT b/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT index f0a3784a14..181e7feff6 100644 --- a/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT +++ b/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 10 -symmetry 0 -latname bcc -nspin 2 -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +nbands 10 +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 8 -ecutrho 60 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 8 +ecutrho 60 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 1.0 -mixing_gg0_mag 1.0 +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 1.0 +mixing_gg0_mag 1.0 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -kpar 3 +kpar 3 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT b/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT index 9309183bbe..3a0f52fce1 100644 --- a/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT +++ b/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 12 -symmetry 1 -latname fcc -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +calculation scf +nbands 12 +symmetry 1 +latname fcc +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 5 -ecutrho 100 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +ecutrho 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/009_PW_UPF201_USPP/INPUT b/tests/01_PW/009_PW_UPF201_USPP/INPUT index 26cfb32602..d842a8f967 100644 --- a/tests/01_PW/009_PW_UPF201_USPP/INPUT +++ b/tests/01_PW/009_PW_UPF201_USPP/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -latname fcc -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +calculation scf +symmetry 0 +latname fcc +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 20 -ecutrho 160 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +ecutrho 160 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.002 +smearing_method gaussian +smearing_sigma 0.002 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/010_PW_0TYPE/INPUT b/tests/01_PW/010_PW_0TYPE/INPUT index 6fe76d0d5e..93ce764af4 100644 --- a/tests/01_PW/010_PW_0TYPE/INPUT +++ b/tests/01_PW/010_PW_0TYPE/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB/ +suffix autotest +calculation scf +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0074 +smearing_method gauss +smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/011_PW_0ATOM/INPUT b/tests/01_PW/011_PW_0ATOM/INPUT index 03dd625920..aea0ea9b21 100644 --- a/tests/01_PW/011_PW_0ATOM/INPUT +++ b/tests/01_PW/011_PW_0ATOM/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB/ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0002 +smearing_method gauss +smearing_sigma 0.0002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +mixing_type broyden +mixing_beta 0.7 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/012_PW_DJ/INPUT b/tests/01_PW/012_PW_DJ/INPUT index 811219eaf7..0316990439 100644 --- a/tests/01_PW/012_PW_DJ/INPUT +++ b/tests/01_PW/012_PW_DJ/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -nbands 8 -calculation scf -ecutwfc 20 -scf_nmax 20 +nbands 8 +calculation scf +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 1 +basis_type pw +relax_nmax 1 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/013_PW_ONCV_LDA/INPUT b/tests/01_PW/013_PW_ONCV_LDA/INPUT index 5d23e29076..b2e963bbee 100644 --- a/tests/01_PW/013_PW_ONCV_LDA/INPUT +++ b/tests/01_PW/013_PW_ONCV_LDA/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional pz +dft_functional pz diff --git a/tests/01_PW/014_PW_UPF201_BLPS/INPUT b/tests/01_PW/014_PW_UPF201_BLPS/INPUT index 0285abdba5..4d539ffbd6 100644 --- a/tests/01_PW/014_PW_UPF201_BLPS/INPUT +++ b/tests/01_PW/014_PW_UPF201_BLPS/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB/ +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB/ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0074 +smearing_method gauss +smearing_sigma 0.0074 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/015_PW_GTH/INPUT b/tests/01_PW/015_PW_GTH/INPUT index 376e57192b..be4706f714 100644 --- a/tests/01_PW/015_PW_GTH/INPUT +++ b/tests/01_PW/015_PW_GTH/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation scf +calculation scf #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type pw +basis_type pw -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 -pseudo_dir ../../PP_ORB +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 +pseudo_dir ../../PP_ORB -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/016_PW_BLPS/INPUT b/tests/01_PW/016_PW_BLPS/INPUT index 19c2f8c7d7..6c58e463e5 100644 --- a/tests/01_PW/016_PW_BLPS/INPUT +++ b/tests/01_PW/016_PW_BLPS/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -pseudo_rcut 16 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +pseudo_rcut 16 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/017_PW_LPS6/INPUT b/tests/01_PW/017_PW_LPS6/INPUT index 91483101d4..19a6871cef 100644 --- a/tests/01_PW/017_PW_LPS6/INPUT +++ b/tests/01_PW/017_PW_LPS6/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 13 -symmetry 1 -pseudo_dir ../../PP_ORB -pseudo_rcut 10 -out_element_info 1 +nbands 13 +symmetry 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 10 +out_element_info 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -dft_functional pbe +smearing_method gauss +smearing_sigma 0.002 +dft_functional pbe #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/018_PW_LPS8/INPUT b/tests/01_PW/018_PW_LPS8/INPUT index 62e81c6abc..4b3be8ef71 100644 --- a/tests/01_PW/018_PW_LPS8/INPUT +++ b/tests/01_PW/018_PW_LPS8/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 3 -symmetry 1 -pseudo_dir ../../PP_ORB -pseudo_rcut 10 -out_element_info 1 +nbands 3 +symmetry 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 10 +out_element_info 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -dft_functional pbe +smearing_method gauss +smearing_sigma 0.002 +dft_functional pbe #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/019_PW_Coulomb/INPUT b/tests/01_PW/019_PW_Coulomb/INPUT index 73a8b785d0..717a9824e8 100644 --- a/tests/01_PW/019_PW_Coulomb/INPUT +++ b/tests/01_PW/019_PW_Coulomb/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -cal_stress 1 -cal_force 1 +suffix autotest +calculation scf +cal_stress 1 +cal_force 1 -nbands 4 -pseudo_dir ../../PP_ORB -pw_seed 1 +nbands 4 +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 40 -scf_thr 1e-9 +ecutwfc 40 +scf_thr 1e-9 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.1 +smearing_method fd +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/020_PW_kspace/INPUT b/tests/01_PW/020_PW_kspace/INPUT index fea245ffbb..b1cd5583f0 100644 --- a/tests/01_PW/020_PW_kspace/INPUT +++ b/tests/01_PW/020_PW_kspace/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -init_wfc random +INPUT_PARAMETERS +suffix autotest +calculation scf +init_wfc random -symmetry 1 -ecutwfc 20 -scf_thr 1e-07 -scf_nmax 100 -basis_type pw -latname bco +symmetry 1 +ecutwfc 20 +scf_thr 1e-07 +scf_nmax 100 +basis_type pw +latname bco -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -smearing_method gaussian -smearing_sigma 0.020000 +smearing_method gaussian +smearing_sigma 0.020000 -kspacing 0.6 -pseudo_dir ../../PP_ORB -pw_seed 1 +kspacing 0.6 +pseudo_dir ../../PP_ORB +pw_seed 1 diff --git a/tests/01_PW/021_PW_kspace3/INPUT b/tests/01_PW/021_PW_kspace3/INPUT index fd6882a33c..892a68ed17 100644 --- a/tests/01_PW/021_PW_kspace3/INPUT +++ b/tests/01_PW/021_PW_kspace3/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -init_wfc random +INPUT_PARAMETERS +suffix autotest +calculation scf +init_wfc random -symmetry 1 -ecutwfc 5 -scf_thr 1e-08 -scf_nmax 100 -basis_type pw +symmetry 1 +ecutwfc 5 +scf_thr 1e-08 +scf_nmax 100 +basis_type pw -smearing_method gaussian -smearing_sigma 0.020000 +smearing_method gaussian +smearing_sigma 0.020000 -kspacing 0.5 1.0 1.0 -pseudo_dir ../../PP_ORB +kspacing 0.5 1.0 1.0 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/022_PW_CG/INPUT b/tests/01_PW/022_PW_CG/INPUT index f57759e41a..fd7652a8df 100644 --- a/tests/01_PW/022_PW_CG/INPUT +++ b/tests/01_PW/022_PW_CG/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver cg -device cpu +ks_solver cg +device cpu diff --git a/tests/01_PW/023_PW_DA/INPUT b/tests/01_PW/023_PW_DA/INPUT index a3befe3b9f..e1daa91201 100644 --- a/tests/01_PW/023_PW_DA/INPUT +++ b/tests/01_PW/023_PW_DA/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver dav +ks_solver dav diff --git a/tests/01_PW/024_PW_DS/INPUT b/tests/01_PW/024_PW_DS/INPUT index 18f7dc5714..a6685e8970 100644 --- a/tests/01_PW/024_PW_DS/INPUT +++ b/tests/01_PW/024_PW_DS/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver dav_subspace +ks_solver dav_subspace diff --git a/tests/01_PW/025_PW_DS_sca/INPUT b/tests/01_PW/025_PW_DS_sca/INPUT index b060c92bdd..e7995370ce 100644 --- a/tests/01_PW/025_PW_DS_sca/INPUT +++ b/tests/01_PW/025_PW_DS_sca/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver dav_subspace -diag_subspace 2 -nb2d 4 +ks_solver dav_subspace +diag_subspace 2 +nb2d 4 diff --git a/tests/01_PW/026_PW_KPAR/INPUT b/tests/01_PW/026_PW_KPAR/INPUT index 05e13045f6..f4f0ae271a 100644 --- a/tests/01_PW/026_PW_KPAR/INPUT +++ b/tests/01_PW/026_PW_KPAR/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -kpar 2 +kpar 2 diff --git a/tests/01_PW/027_PW_PINT_RKS/INPUT b/tests/01_PW/027_PW_PINT_RKS/INPUT index 2288ccdbdd..9f6289afa2 100644 --- a/tests/01_PW/027_PW_PINT_RKS/INPUT +++ b/tests/01_PW/027_PW_PINT_RKS/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -pw_seed 1 -nbands 16 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +pw_seed 1 +nbands 16 #Parameters (Accuracy) -ecutwfc 50 -scf_nmax 20 +ecutwfc 50 +scf_nmax 20 -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 -init_wfc nao +init_wfc nao -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 -calculation relax -relax_nmax 50 -force_thr_ev 1.0e-3 +calculation relax +relax_nmax 50 +force_thr_ev 1.0e-3 diff --git a/tests/01_PW/028_PW_PINT_UKS/INPUT b/tests/01_PW/028_PW_PINT_UKS/INPUT index 5bbee35ce6..ed8277f05c 100644 --- a/tests/01_PW/028_PW_PINT_UKS/INPUT +++ b/tests/01_PW/028_PW_PINT_UKS/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -calculation scf -ecutwfc 5 -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 5 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -mixing_type pulay -mixing_beta 0.4 -mixing_beta_mag 0.4 +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 -ks_solver cg -basis_type pw -gamma_only 1 -nspin 2 -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -pw_seed 1 +ks_solver cg +basis_type pw +gamma_only 1 +nspin 2 +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +pw_seed 1 -init_wfc nao +init_wfc nao diff --git a/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT b/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT index 9c648e45dc..999a526296 100644 --- a/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT +++ b/tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT b/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT index 4a1cb22210..df97336d89 100644 --- a/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT +++ b/tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -nspin 2 +nbands 6 +symmetry 1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/031_PW_15_CF_CS/INPUT b/tests/01_PW/031_PW_15_CF_CS/INPUT index e9e1674629..470e9aa737 100644 --- a/tests/01_PW/031_PW_15_CF_CS/INPUT +++ b/tests/01_PW/031_PW_15_CF_CS/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +suffix autotest +pseudo_dir ../../PP_ORB +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT b/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT index 9e2c7f5b95..fed06e3cb2 100644 --- a/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT +++ b/tests/01_PW/032_PW_15_CF_CS_bspline/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 -nbspline 20 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 +nbspline 20 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT b/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT index cfed35bc54..0275db7bb0 100644 --- a/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT +++ b/tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT b/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT index 3da3a89c0f..0a8c37dd6c 100644 --- a/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT +++ b/tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -nspin 2 +nbands 6 +symmetry 1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/035_PW_15_SO/INPUT b/tests/01_PW/035_PW_15_SO/INPUT index 39c2798e90..f3f6b2c889 100644 --- a/tests/01_PW/035_PW_15_SO/INPUT +++ b/tests/01_PW/035_PW_15_SO/INPUT @@ -1,46 +1,46 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random #nbands 40 -gamma_only 0 +gamma_only 0 -calculation scf +calculation scf #test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg +relax_nmax 1 +force_thr_ev 0.001 +out_level ie +relax_method cg # out_chg 1 #out_band 1 #init_chg file -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #noncolin 1 -lspinorb 1 +lspinorb 1 -basis_type pw -ks_solver dav_subspace +basis_type pw +ks_solver dav_subspace diago_smooth_ethr true -pw_diag_ndim 2 -chg_extrap second-order -pw_diag_thr 0.00001 +pw_diag_ndim 2 +chg_extrap second-order +pw_diag_thr 0.00001 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/036_PW_AF/INPUT b/tests/01_PW/036_PW_AF/INPUT index f22bf6f7ff..3d52d764e8 100644 --- a/tests/01_PW/036_PW_AF/INPUT +++ b/tests/01_PW/036_PW_AF/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -init_wfc random +init_wfc random #nbands 40 -calculation scf -nspin 2 -ecutwfc 15 +calculation scf +nspin 2 +ecutwfc 15 scf_thr 1.0e-10 -scf_nmax 50 -out_chg 0 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.07 +smearing_method gaussian +smearing_sigma 0.07 -mixing_type broyden -mixing_beta 0.2 +mixing_type broyden +mixing_beta 0.2 -ks_solver cg -basis_type pw -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +ks_solver cg +basis_type pw +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/01_PW/037_PW_FM/INPUT b/tests/01_PW/037_PW_FM/INPUT index 717202f9e4..90eb264db5 100644 --- a/tests/01_PW/037_PW_FM/INPUT +++ b/tests/01_PW/037_PW_FM/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -init_wfc random +init_wfc random #nbands 40 -calculation scf -nspin 2 -ecutwfc 15 +calculation scf +nspin 2 +ecutwfc 15 scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.07 +smearing_method gaussian +smearing_sigma 0.07 -mixing_type broyden -mixing_beta 0.2 +mixing_type broyden +mixing_beta 0.2 -ks_solver cg -basis_type pw -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +ks_solver cg +basis_type pw +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/038_PW_NC/INPUT b/tests/01_PW/038_PW_NC/INPUT index 6f890fa534..fdf932781f 100644 --- a/tests/01_PW/038_PW_NC/INPUT +++ b/tests/01_PW/038_PW_NC/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -init_wfc random +init_wfc random # pw scf non-collinear calculations -basis_type pw -calculation scf -noncolin 1 -symmetry 0 -cal_force 1 -cal_stress 1 +basis_type pw +calculation scf +noncolin 1 +symmetry 0 +cal_force 1 +cal_stress 1 # plane wave and scf -ecutwfc 20 -pw_seed 1 -scf_thr 1.0e-7 -scf_nmax 50 -out_chg 0 +ecutwfc 20 +pw_seed 1 +scf_thr 1.0e-7 +scf_nmax 50 +out_chg 0 # smearing method -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 # charge mixing method -mixing_type broyden -mixing_beta 0.2 -mixing_ndim 10 +mixing_type broyden +mixing_beta 0.2 +mixing_ndim 10 # diagonalizaiton -ks_solver dav_subspace +ks_solver dav_subspace diago_smooth_ethr true -pw_diag_ndim 2 +pw_diag_ndim 2 # directories -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest diff --git a/tests/01_PW/039_PW_FD_smear/INPUT b/tests/01_PW/039_PW_FD_smear/INPUT index c8aea10376..31337aed87 100644 --- a/tests/01_PW/039_PW_FD_smear/INPUT +++ b/tests/01_PW/039_PW_FD_smear/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 35 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 35 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.002 +smearing_method fd +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.6 -mixing_gg0 2 +mixing_type broyden +mixing_beta 0.6 +mixing_gg0 2 diff --git a/tests/01_PW/040_PW_FX_smear/INPUT b/tests/01_PW/040_PW_FX_smear/INPUT index c1d26953b8..dbb738bf2e 100644 --- a/tests/01_PW/040_PW_FX_smear/INPUT +++ b/tests/01_PW/040_PW_FX_smear/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed -smearing_sigma 0.002 +smearing_method fixed +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/041_PW_GA_smear/INPUT b/tests/01_PW/041_PW_GA_smear/INPUT index d094d6e3c7..3d3237a7d9 100644 --- a/tests/01_PW/041_PW_GA_smear/INPUT +++ b/tests/01_PW/041_PW_GA_smear/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 30 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 30 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.3 +mixing_gg0 1.5 diff --git a/tests/01_PW/042_PW_M2_smear/INPUT b/tests/01_PW/042_PW_M2_smear/INPUT index b99655a898..49d336afaa 100644 --- a/tests/01_PW/042_PW_M2_smear/INPUT +++ b/tests/01_PW/042_PW_M2_smear/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mp2 -smearing_sigma 0.002 +smearing_method mp2 +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/043_PW_MP_smear/INPUT b/tests/01_PW/043_PW_MP_smear/INPUT index 9a9d51a91f..862a4ad7f2 100644 --- a/tests/01_PW/043_PW_MP_smear/INPUT +++ b/tests/01_PW/043_PW_MP_smear/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mp -smearing_sigma 0.002 +smearing_method mp +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 diff --git a/tests/01_PW/044_PW_MV_smear/INPUT b/tests/01_PW/044_PW_MV_smear/INPUT index bfa97ba7ff..0602a022f5 100644 --- a/tests/01_PW/044_PW_MV_smear/INPUT +++ b/tests/01_PW/044_PW_MV_smear/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mv -smearing_sigma 0.002 +smearing_method mv +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 diff --git a/tests/01_PW/045_PW_BD_chgmix/INPUT b/tests/01_PW/045_PW_BD_chgmix/INPUT index 90bdb4be31..ff55920458 100644 --- a/tests/01_PW/045_PW_BD_chgmix/INPUT +++ b/tests/01_PW/045_PW_BD_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/046_PW_KK_chgmix/INPUT b/tests/01_PW/046_PW_KK_chgmix/INPUT index fddb9df523..9e89021b04 100644 --- a/tests/01_PW/046_PW_KK_chgmix/INPUT +++ b/tests/01_PW/046_PW_KK_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/047_PW_PK_chgmix/INPUT b/tests/01_PW/047_PW_PK_chgmix/INPUT index dc5aa05437..c3f43dcec2 100644 --- a/tests/01_PW/047_PW_PK_chgmix/INPUT +++ b/tests/01_PW/047_PW_PK_chgmix/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/048_PW_PL_chgmix/INPUT b/tests/01_PW/048_PW_PL_chgmix/INPUT index fddb9df523..9e89021b04 100644 --- a/tests/01_PW/048_PW_PL_chgmix/INPUT +++ b/tests/01_PW/048_PW_PL_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/049_PW_PU_chgmix/INPUT b/tests/01_PW/049_PW_PU_chgmix/INPUT index d644b81e82..bfb95f8a62 100644 --- a/tests/01_PW/049_PW_PU_chgmix/INPUT +++ b/tests/01_PW/049_PW_PU_chgmix/INPUT @@ -1,27 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 12 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 12 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - +mixing_type pulay +mixing_beta 0.7 diff --git a/tests/01_PW/050_PW_CHG_mismatch/INPUT b/tests/01_PW/050_PW_CHG_mismatch/INPUT index b8b13f7e51..493e211691 100644 --- a/tests/01_PW/050_PW_CHG_mismatch/INPUT +++ b/tests/01_PW/050_PW_CHG_mismatch/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nspin 2 -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nspin 2 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB -init_chg file -read_file_dir ./ +init_chg file +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 40 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/051_PW_OBOD_MemSaver/INPUT b/tests/01_PW/051_PW_OBOD_MemSaver/INPUT index 6588402957..ff75622d33 100644 --- a/tests/01_PW/051_PW_OBOD_MemSaver/INPUT +++ b/tests/01_PW/051_PW_OBOD_MemSaver/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -read_file_dir ./ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -out_band 1 -out_dos 1 +init_chg file +out_band 1 +out_dos 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -mem_saver 1 +mem_saver 1 diff --git a/tests/01_PW/052_PW_OB/INPUT b/tests/01_PW/052_PW_OB/INPUT index d42e2e194c..830c99509f 100644 --- a/tests/01_PW/052_PW_OB/INPUT +++ b/tests/01_PW/052_PW_OB/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -read_file_dir ./ -kpar 2 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +read_file_dir ./ +kpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -init_wfc random -out_band 1 -pw_diag_thr 0.00001 +init_chg file +init_wfc random +out_band 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/053_PW_OD/INPUT b/tests/01_PW/053_PW_OD/INPUT index 7fd6b6bada..af164a1f41 100644 --- a/tests/01_PW/053_PW_OD/INPUT +++ b/tests/01_PW/053_PW_OD/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -read_file_dir ./ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 -init_chg file -out_dos 1 -pw_diag_thr 0.00001 +init_chg file +out_dos 1 +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 #dos_emin_ev -15 #minimal range for dos #dos_emax_ev 15 #maximal range for dos -dos_edelta_ev 0.01 #delta energy for dos +dos_edelta_ev 0.01 #delta energy for dos #dos_scale 0.01 #scale dos range by -dos_sigma 0.05 #gauss b coefficeinet(default=0.07) +dos_sigma 0.05 #gauss b coefficeinet(default=0.07) diff --git a/tests/01_PW/055_PW_OW/INPUT b/tests/01_PW/055_PW_OW/INPUT index 8bc826697e..62a57372e3 100644 --- a/tests/01_PW/055_PW_OW/INPUT +++ b/tests/01_PW/055_PW_OW/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS -basis_type pw -nspin 2 -calculation scf -init_wfc random -out_wfc_pw 1 +INPUT_PARAMETERS +basis_type pw +nspin 2 +calculation scf +init_wfc random +out_wfc_pw 1 -nbands 6 -symmetry 1 +nbands 6 +symmetry 1 -pseudo_dir ../../PP_ORB -suffix autotest +pseudo_dir ../../PP_ORB +suffix autotest -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/056_PW_IW/INPUT b/tests/01_PW/056_PW_IW/INPUT index 5efaf27905..721860f123 100644 --- a/tests/01_PW/056_PW_IW/INPUT +++ b/tests/01_PW/056_PW_IW/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 8 -symmetry 0 -latname fcc -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +nbands 8 +symmetry 0 +latname fcc +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 4 +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 4 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -init_chg file -init_wfc file -read_file_dir . +init_chg file +init_wfc file +read_file_dir . diff --git a/tests/01_PW/057_PW_SO_IW/INPUT b/tests/01_PW/057_PW_SO_IW/INPUT index b309fafe56..d7ae118473 100644 --- a/tests/01_PW/057_PW_SO_IW/INPUT +++ b/tests/01_PW/057_PW_SO_IW/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # general commands -calculation scf +calculation scf #noncolin 1 -lspinorb 1 -gamma_only 0 -symmetry 0 +lspinorb 1 +gamma_only 0 +symmetry 0 # directories to read wave functions -suffix autotest -pseudo_dir ../../PP_ORB -read_file_dir ./ +suffix autotest +pseudo_dir ../../PP_ORB +read_file_dir ./ #out_wfc_pw 2 -init_chg wfc -init_wfc file +init_chg wfc +init_wfc file # plane wave basis and scf -basis_type pw -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 2 -ks_solver dav -pw_diag_thr 0.00001 +basis_type pw +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 2 +ks_solver dav +pw_diag_thr 0.00001 # charge mixing -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 # smearing method -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 diff --git a/tests/01_PW/058_PW_RE_MB/INPUT b/tests/01_PW/058_PW_RE_MB/INPUT index 34d5a25637..d87a89fad8 100644 --- a/tests/01_PW/058_PW_RE_MB/INPUT +++ b/tests/01_PW/058_PW_RE_MB/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # Directories -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random # Relaxation Method -calculation relax -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 -relax_new 0 +calculation relax +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 +relax_new 0 # Self-Consistent Field -basis_type pw -nbands 8 -symmetry 1 -pw_seed 1 -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +basis_type pw +nbands 8 +symmetry 1 +pw_seed 1 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 # Smearing Method -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # Charge Mixing Method -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 diff --git a/tests/01_PW/059_PW_RE_MB_traj/INPUT b/tests/01_PW/059_PW_RE_MB_traj/INPUT index c25e3e4715..bce3f364dd 100644 --- a/tests/01_PW/059_PW_RE_MB_traj/INPUT +++ b/tests/01_PW/059_PW_RE_MB_traj/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -init_wfc random +suffix autotest +calculation relax +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs #Parameters (4.Basis) -basis_type pw +basis_type pw #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -relax_new 0 +relax_new 0 diff --git a/tests/01_PW/060_PW_RE_MG/INPUT b/tests/01_PW/060_PW_RE_MG/INPUT index 7e6f95d0eb..076f6861fa 100644 --- a/tests/01_PW/060_PW_RE_MG/INPUT +++ b/tests/01_PW/060_PW_RE_MG/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -init_wfc random +suffix autotest +calculation relax +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 -cal_force 1 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 +cal_force 1 #Parameters (3.Relaxation) -relax_nmax 2 -force_thr_ev 0.01 -relax_method cg +relax_nmax 2 +force_thr_ev 0.01 +relax_method cg #Parameters (4.Basis) -basis_type pw +basis_type pw #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -relax_new 0 +relax_new 0 diff --git a/tests/01_PW/061_PW_RE_NEW/INPUT b/tests/01_PW/061_PW_RE_NEW/INPUT index 2df46559a2..fdac7337ce 100644 --- a/tests/01_PW/061_PW_RE_NEW/INPUT +++ b/tests/01_PW/061_PW_RE_NEW/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # Relaxation -calculation cell-relax -relax_nmax 100 -cal_force 1 -cal_stress 1 -force_thr_ev 0.01 -stress_thr 1 -chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA -out_stru 1 -out_level ie +calculation cell-relax +relax_nmax 100 +cal_force 1 +cal_stress 1 +force_thr_ev 0.01 +stress_thr 1 +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +out_stru 1 +out_level ie # SCF -basis_type pw -ecutwfc 20 -ks_solver cg -pseudo_rcut 10.0 -pseudo_mesh 1 -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 -scf_thr 1e-08 +basis_type pw +ecutwfc 20 +ks_solver cg +pseudo_rcut 10.0 +pseudo_mesh 1 +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 +scf_thr 1e-08 # Directories -suffix autotest -pseudo_dir ../../../tests/PP_ORB +suffix autotest +pseudo_dir ../../../tests/PP_ORB diff --git a/tests/01_PW/062_PW_RE_PINT_RKS/INPUT b/tests/01_PW/062_PW_RE_PINT_RKS/INPUT index 6c12e8f444..bdb554efb5 100644 --- a/tests/01_PW/062_PW_RE_PINT_RKS/INPUT +++ b/tests/01_PW/062_PW_RE_PINT_RKS/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -calculation cell-relax -suffix autotest -relax_nmax 100 -force_thr_ev 0.01 -stress_thr 1 -out_level ie -pseudo_rcut 10.0 -pseudo_mesh 1 -ecutwfc 20 -basis_type pw -ks_solver cg -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.7 -scf_thr 1e-08 -cal_force 1 -cal_stress 1 -out_stru 1 -chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -pw_seed 1 -init_wfc nao +INPUT_PARAMETERS +calculation cell-relax +suffix autotest +relax_nmax 100 +force_thr_ev 0.01 +stress_thr 1 +out_level ie +pseudo_rcut 10.0 +pseudo_mesh 1 +ecutwfc 20 +basis_type pw +ks_solver cg +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.7 +scf_thr 1e-08 +cal_force 1 +cal_stress 1 +out_stru 1 +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +pw_seed 1 +init_wfc nao diff --git a/tests/01_PW/063_PW_CR/INPUT b/tests/01_PW/063_PW_CR/INPUT index 2331cca078..35b2fee08c 100644 --- a/tests/01_PW/063_PW_CR/INPUT +++ b/tests/01_PW/063_PW_CR/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -init_wfc random -pseudo_dir ../../PP_ORB -calculation cell-relax -basis_type pw -nspin 2 -nbands 8 +suffix autotest +init_wfc random +pseudo_dir ../../PP_ORB +calculation cell-relax +basis_type pw +nspin 2 +nbands 8 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 -kpar 2 +ecutwfc 20 +scf_nmax 20 +kpar 2 -relax_method cg -relax_nmax 2 -relax_new 0 +relax_method cg +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 0.1 -cal_force 1 -force_thr_ev 0.001 +cal_stress 1 +stress_thr 0.1 +cal_force 1 +force_thr_ev 0.001 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/064_PW_CR_fix_a/INPUT b/tests/01_PW/064_PW_CR_fix_a/INPUT index d03c4429d6..ec4e4cb5f6 100644 --- a/tests/01_PW/064_PW_CR_fix_a/INPUT +++ b/tests/01_PW/064_PW_CR_fix_a/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random +pw_seed 1 -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes a +fixed_axes a diff --git a/tests/01_PW/065_PW_CR_fix_ab/INPUT b/tests/01_PW/065_PW_CR_fix_ab/INPUT index f721721c36..5cf655704c 100644 --- a/tests/01_PW/065_PW_CR_fix_ab/INPUT +++ b/tests/01_PW/065_PW_CR_fix_ab/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes ab +fixed_axes ab diff --git a/tests/01_PW/066_PW_CR_fix_abc/INPUT b/tests/01_PW/066_PW_CR_fix_abc/INPUT index 5cd8eddd51..a916349b87 100644 --- a/tests/01_PW/066_PW_CR_fix_abc/INPUT +++ b/tests/01_PW/066_PW_CR_fix_abc/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes abc +fixed_axes abc diff --git a/tests/01_PW/067_PW_CR_fix_ac/INPUT b/tests/01_PW/067_PW_CR_fix_ac/INPUT index 32166519cb..5b5e706c22 100644 --- a/tests/01_PW/067_PW_CR_fix_ac/INPUT +++ b/tests/01_PW/067_PW_CR_fix_ac/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes ac +fixed_axes ac diff --git a/tests/01_PW/068_PW_CR_fix_b/INPUT b/tests/01_PW/068_PW_CR_fix_b/INPUT index 842555fddf..1d6b08228a 100644 --- a/tests/01_PW/068_PW_CR_fix_b/INPUT +++ b/tests/01_PW/068_PW_CR_fix_b/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes b +fixed_axes b diff --git a/tests/01_PW/069_PW_CR_fix_bc/INPUT b/tests/01_PW/069_PW_CR_fix_bc/INPUT index 0e952f9438..720953a0b7 100644 --- a/tests/01_PW/069_PW_CR_fix_bc/INPUT +++ b/tests/01_PW/069_PW_CR_fix_bc/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes bc +fixed_axes bc diff --git a/tests/01_PW/070_PW_CR_fix_c/INPUT b/tests/01_PW/070_PW_CR_fix_c/INPUT index c4529c4d68..18aa9e3fa4 100644 --- a/tests/01_PW/070_PW_CR_fix_c/INPUT +++ b/tests/01_PW/070_PW_CR_fix_c/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 +init_wfc random -nbands 8 -calculation cell-relax -symmetry 0 +nbands 8 +calculation cell-relax +symmetry 0 #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -fixed_axes c +fixed_axes c diff --git a/tests/01_PW/071_PW_CR_move/INPUT b/tests/01_PW/071_PW_CR_move/INPUT index 5e62c5f2b7..d58b9aebec 100644 --- a/tests/01_PW/071_PW_CR_move/INPUT +++ b/tests/01_PW/071_PW_CR_move/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -relax_nmax 2 -relax_new 0 +basis_type pw +relax_nmax 2 +relax_new 0 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-1 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-1 #ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/073_PW_SY/INPUT b/tests/01_PW/073_PW_SY/INPUT index 25dfbf8441..00d8067355 100644 --- a/tests/01_PW/073_PW_SY/INPUT +++ b/tests/01_PW/073_PW_SY/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - +mixing_type plain +mixing_beta 0.7 diff --git a/tests/01_PW/074_PW_SY_LiRH/INPUT b/tests/01_PW/074_PW_SY_LiRH/INPUT index ce3dac33b8..241b9d09ec 100644 --- a/tests/01_PW/074_PW_SY_LiRH/INPUT +++ b/tests/01_PW/074_PW_SY_LiRH/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -pseudo_dir ../../PP_ORB - +suffix autotest +calculation scf +pseudo_dir ../../PP_ORB + #ntype 1 -symmetry 1 -dft_functional pbe +symmetry 1 +dft_functional pbe #vdw_method d3_bj - + #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-10 -scf_nmax 128 - -cal_force 1 -cal_stress 1 - +ecutwfc 20 +scf_thr 1e-10 +scf_nmax 128 + +cal_force 1 +cal_stress 1 + #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method mp -smearing_sigma 0.010 - +smearing_method mp +smearing_sigma 0.010 + #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.2 +mixing_type pulay +mixing_beta 0.2 # kspacing 0.05 -mixing_gg0 1.5 -ks_solver dav - +mixing_gg0 1.5 +ks_solver dav + #relaxation (6.cell_relax) -force_thr_ev 0.01 -stress_thr 2 -relax_nmax 32 -out_stru 1 -symmetry_prec 1e-5 \ No newline at end of file +force_thr_ev 0.01 +stress_thr 2 +relax_nmax 32 +out_stru 1 +symmetry_prec 1e-5 diff --git a/tests/01_PW/075_PW_CHG_BINARY/INPUT b/tests/01_PW/075_PW_CHG_BINARY/INPUT index 124745ac5f..ec711acf96 100644 --- a/tests/01_PW/075_PW_CHG_BINARY/INPUT +++ b/tests/01_PW/075_PW_CHG_BINARY/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random -nbands 8 -symmetry 0 -latname fcc -pseudo_dir ../../PP_ORB +suffix autotest +calculation scf +init_wfc random +nbands 8 +symmetry 0 +latname fcc +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 30 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -pseudo_mesh 1 -pseudo_rcut 10 +pseudo_mesh 1 +pseudo_rcut 10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -init_chg auto -read_file_dir . +init_chg auto +read_file_dir . -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/076_PW_elec_add/INPUT b/tests/01_PW/076_PW_elec_add/INPUT index b2daf62677..cbf77129cd 100644 --- a/tests/01_PW/076_PW_elec_add/INPUT +++ b/tests/01_PW/076_PW_elec_add/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +nelec 9 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/077_PW_elec_minus/INPUT b/tests/01_PW/077_PW_elec_minus/INPUT index e62fde3e8b..be5334002f 100644 --- a/tests/01_PW/077_PW_elec_minus/INPUT +++ b/tests/01_PW/077_PW_elec_minus/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -nelec 10 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +nelec 10 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/078_PW_S2_elec_add/INPUT b/tests/01_PW/078_PW_S2_elec_add/INPUT index 06ab402779..0bd04cfc2a 100644 --- a/tests/01_PW/078_PW_S2_elec_add/INPUT +++ b/tests/01_PW/078_PW_S2_elec_add/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -pw_seed 1 -nspin 2 -nelec 9 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +pw_seed 1 +nspin 2 +nelec 9 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -nupdown 1.0 +nupdown 1.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/079_PW_S2_elec_minus/INPUT b/tests/01_PW/079_PW_S2_elec_minus/INPUT index d94184e3b1..c1113e4fe5 100644 --- a/tests/01_PW/079_PW_S2_elec_minus/INPUT +++ b/tests/01_PW/079_PW_S2_elec_minus/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -nelec 10 -nspin 2 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +nelec 10 +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/080_PW_dipole/INPUT b/tests/01_PW/080_PW_dipole/INPUT index b5cd822ccb..d4974f6c75 100644 --- a/tests/01_PW/080_PW_dipole/INPUT +++ b/tests/01_PW/080_PW_dipole/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -efield_flag 1 -dip_cor_flag 1 -efield_pos_max 0.5 -efield_pos_dec 0.1 -efield_amp 0.01 -cal_force 1 -cal_stress 1 +efield_flag 1 +dip_cor_flag 1 +efield_pos_max 0.5 +efield_pos_dec 0.1 +efield_amp 0.01 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/081_PW_efield/INPUT b/tests/01_PW/081_PW_efield/INPUT index cdab6d7dd2..0ef0d7fb7b 100644 --- a/tests/01_PW/081_PW_efield/INPUT +++ b/tests/01_PW/081_PW_efield/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -efield_amp 0.01 -efield_flag 1 -dip_cor_flag 0 -cal_force 1 -cal_stress 1 +efield_amp 0.01 +efield_flag 1 +dip_cor_flag 0 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/082_PW_gatefield/INPUT b/tests/01_PW/082_PW_gatefield/INPUT index 35ba0dcbf4..034292470f 100644 --- a/tests/01_PW/082_PW_gatefield/INPUT +++ b/tests/01_PW/082_PW_gatefield/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -efield_flag 1 -dip_cor_flag 1 -efield_pos_max 0.5 -efield_pos_dec 0.1 -cal_force 1 -cal_stress 1 +efield_flag 1 +dip_cor_flag 1 +efield_pos_max 0.5 +efield_pos_dec 0.1 +cal_force 1 +cal_stress 1 -gate_flag 1 -zgate 0.2 -nelec 7 +gate_flag 1 +zgate 0.2 +nelec 7 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/083_PW_sol_H2/INPUT b/tests/01_PW/083_PW_sol_H2/INPUT index c1e566f1f6..8c5be69eed 100644 --- a/tests/01_PW/083_PW_sol_H2/INPUT +++ b/tests/01_PW/083_PW_sol_H2/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random +pw_seed 1 -nbands 2 -calculation scf -basis_type pw +nbands 2 +calculation scf +basis_type pw #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 diff --git a/tests/01_PW/084_PW_sol_H2O/INPUT b/tests/01_PW/084_PW_sol_H2O/INPUT index b0c786df5d..5ab63f1fda 100644 --- a/tests/01_PW/084_PW_sol_H2O/INPUT +++ b/tests/01_PW/084_PW_sol_H2O/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type pw -init_wfc random -pw_seed 1 -cal_force 1 -nbands 20 -ecutwfc 20 -scf_nmax 50 +calculation scf +basis_type pw +init_wfc random +pw_seed 1 +cal_force 1 +nbands 20 +ecutwfc 20 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/085_PW_get_pchg/INPUT b/tests/01_PW/085_PW_get_pchg/INPUT index 6be22de010..9b6512f9e3 100644 --- a/tests/01_PW/085_PW_get_pchg/INPUT +++ b/tests/01_PW/085_PW_get_pchg/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_pchg 4*1 +out_pchg 4*1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/086_PW_get_wf/INPUT b/tests/01_PW/086_PW_get_wf/INPUT index f1a1536905..6949f9d697 100644 --- a/tests/01_PW/086_PW_get_wf/INPUT +++ b/tests/01_PW/086_PW_get_wf/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_norm 1 3*0 -out_wfc_re_im 0 1 2*0 +out_wfc_norm 1 3*0 +out_wfc_re_im 0 1 2*0 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/087_PW_get_pchg_kpar/INPUT b/tests/01_PW/087_PW_get_pchg_kpar/INPUT index 513a95322b..e0e81359f8 100644 --- a/tests/01_PW/087_PW_get_pchg_kpar/INPUT +++ b/tests/01_PW/087_PW_get_pchg_kpar/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_pchg 4*1 +out_pchg 4*1 -kpar 2 +kpar 2 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/088_PW_get_pchg_sepk/INPUT b/tests/01_PW/088_PW_get_pchg_sepk/INPUT index 2febcbb16f..1738fe7885 100644 --- a/tests/01_PW/088_PW_get_pchg_sepk/INPUT +++ b/tests/01_PW/088_PW_get_pchg_sepk/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_pchg 4*1 +out_pchg 4*1 -kpar 2 +kpar 2 -if_separate_k 1 +if_separate_k 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/089_PW_get_wf_kpar/INPUT b/tests/01_PW/089_PW_get_wf_kpar/INPUT index 25ffb89ecc..aee0cf5cd8 100644 --- a/tests/01_PW/089_PW_get_wf_kpar/INPUT +++ b/tests/01_PW/089_PW_get_wf_kpar/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_norm 1 3*0 +out_wfc_norm 1 3*0 -kpar 3 +kpar 3 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/090_PW_VWR/INPUT b/tests/01_PW/090_PW_VWR/INPUT index 746a32b8ce..2bfc844de3 100644 --- a/tests/01_PW/090_PW_VWR/INPUT +++ b/tests/01_PW/090_PW_VWR/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/01_PW/091_PW_CR_VDW3/INPUT b/tests/01_PW/091_PW_CR_VDW3/INPUT index 634b6a0810..fc377becd0 100644 --- a/tests/01_PW/091_PW_CR_VDW3/INPUT +++ b/tests/01_PW/091_PW_CR_VDW3/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -init_wfc random -ecutwfc 20 -scf_thr 1e-08 -scf_nmax 400 -basis_type pw -ks_solver cg -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 -vdw_method d3_0 -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -pw_seed 1 -dft_functional pbe +init_wfc random +ecutwfc 20 +scf_thr 1e-08 +scf_nmax 400 +basis_type pw +ks_solver cg +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.4 +vdw_method d3_0 +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +pw_seed 1 +dft_functional pbe diff --git a/tests/01_PW/092_PW_MSST/INPUT b/tests/01_PW/092_PW_MSST/INPUT index bd7aba8f2d..0d86477531 100644 --- a/tests/01_PW/092_PW_MSST/INPUT +++ b/tests/01_PW/092_PW_MSST/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -md_nstep 3 +basis_type pw +md_nstep 3 -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 +ks_solver cg +mixing_type broyden +mixing_beta 0.7 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 -msst_qmass 1 -msst_vel 10 +msst_qmass 1 +msst_vel 10 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/093_PW_MSST2/INPUT b/tests/01_PW/093_PW_MSST2/INPUT index 8f6860ac7d..7152f1daa4 100644 --- a/tests/01_PW/093_PW_MSST2/INPUT +++ b/tests/01_PW/093_PW_MSST2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -init_wfc random -nbands 8 -pseudo_dir ../../PP_ORB +suffix autotest +calculation md +init_wfc random +nbands 8 +pseudo_dir ../../PP_ORB #Parameters (Accuracy) -ecutwfc 10 -scf_thr 1e-9 -scf_nmax 20 -basis_type pw -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -smearing_method gauss -smearing_sigma 0.001 +ecutwfc 10 +scf_thr 1e-9 +scf_nmax 20 +basis_type pw +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +smearing_method gauss +smearing_sigma 0.001 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -md_nstep 4 -md_type msst -md_prec_level 2 -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 +md_nstep 4 +md_type msst +md_prec_level 2 +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 -msst_qmass 1 -msst_vel 10 +msst_qmass 1 +msst_vel 10 diff --git a/tests/01_PW/094_PW_NPT/INPUT b/tests/01_PW/094_PW_NPT/INPUT index 2273b1cd4a..3c1e2f655c 100644 --- a/tests/01_PW/094_PW_NPT/INPUT +++ b/tests/01_PW/094_PW_NPT/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -init_wfc random -pseudo_dir ../../PP_ORB -pw_seed 1 -nbands 8 +suffix autotest +calculation md +init_wfc random +pseudo_dir ../../PP_ORB +pw_seed 1 +nbands 8 #Parameters (Accuracy) -ecutwfc 20 -erf_ecut 20 -erf_height 50 -erf_sigma 2 -scf_nmax 20 -basis_type pw -ks_solver cg -mixing_type broyden -mixing_beta 0.7 +ecutwfc 20 +erf_ecut 20 +erf_height 50 +erf_sigma 2 +scf_nmax 20 +basis_type pw +ks_solver cg +mixing_type broyden +mixing_beta 0.7 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -md_nstep 4 -md_type npt -md_pmode iso -md_dt 1 -ref_cell_factor 1.05 -md_tchain 4 -md_tfreq 0.1 -md_tfirst 10 -md_pfirst 0.01 -init_vel 1 +md_nstep 4 +md_type npt +md_pmode iso +md_dt 1 +ref_cell_factor 1.05 +md_tchain 4 +md_tfreq 0.1 +md_tfirst 10 +md_pfirst 0.01 +init_vel 1 diff --git a/tests/01_PW/095_PW_NVT/INPUT b/tests/01_PW/095_PW_NVT/INPUT index 992840ffb9..a9149fd52f 100644 --- a/tests/01_PW/095_PW_NVT/INPUT +++ b/tests/01_PW/095_PW_NVT/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type pw -md_nstep 6 +basis_type pw +md_nstep 6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -ks_solver cg -mixing_type broyden -mixing_beta 0.7 +ks_solver cg +mixing_type broyden +mixing_beta 0.7 -md_tchain 4 -md_type nvt -md_tfreq 0.1 -md_tfirst 10 -md_dt 1 -md_restart 1 -init_vel 1 +md_tchain 4 +md_type nvt +md_tfreq 0.1 +md_tfirst 10 +md_dt 1 +md_restart 1 +init_vel 1 diff --git a/tests/01_PW/096_PW_PBE0/INPUT b/tests/01_PW/096_PW_PBE0/INPUT index c35721969f..590755ff1b 100644 --- a/tests/01_PW/096_PW_PBE0/INPUT +++ b/tests/01_PW/096_PW_PBE0/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest -init_wfc random +suffix autotest +init_wfc random -nbands 2 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf +nbands 2 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf #Parameters (PW) -ecutwfc 10.0 # Rydberg +ecutwfc 10.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-3 -smearing_method fixed +basis_type pw +scf_thr 1e-3 +smearing_method fixed -cal_force 0 -cal_stress 1 +cal_force 0 +cal_stress 1 -dft_functional pbe0 -symmetry -1 -exx_gamma_extrapolation false +dft_functional pbe0 +symmetry -1 +exx_gamma_extrapolation false diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 34e5220d03..5e1067de10 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest -calculation scf -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 30 -basis_type pw +ecutwfc 30 +basis_type pw #Parameters (SCF) -scf_thr 1.0e-7 -scf_nmax 100 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 8 -mixing_beta 0.2 +scf_thr 1.0e-7 +scf_nmax 100 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 8 +mixing_beta 0.2 #Parameters (Hybrid Functional) -dft_functional pbe0 +dft_functional pbe0 #Parameters (Other) -symmetry -1 -init_wfc random -pw_seed 1 -device cpu -exx_thr_type energy -exx_ene_thr 5e-2 \ No newline at end of file +symmetry -1 +init_wfc random +pw_seed 1 +device cpu +exx_thr_type energy +exx_ene_thr 5e-2 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index 34e5220d03..5e1067de10 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest -calculation scf -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 30 -basis_type pw +ecutwfc 30 +basis_type pw #Parameters (SCF) -scf_thr 1.0e-7 -scf_nmax 100 -smearing_method gaussian -smearing_sigma 0.015 -mixing_type pulay -mixing_ndim 8 -mixing_beta 0.2 +scf_thr 1.0e-7 +scf_nmax 100 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 8 +mixing_beta 0.2 #Parameters (Hybrid Functional) -dft_functional pbe0 +dft_functional pbe0 #Parameters (Other) -symmetry -1 -init_wfc random -pw_seed 1 -device cpu -exx_thr_type energy -exx_ene_thr 5e-2 \ No newline at end of file +symmetry -1 +init_wfc random +pw_seed 1 +device cpu +exx_thr_type energy +exx_ene_thr 5e-2 diff --git a/tests/01_PW/098_PW_15_SO_avg/INPUT b/tests/01_PW/098_PW_15_SO_avg/INPUT index ac614c597f..5734ac075b 100644 --- a/tests/01_PW/098_PW_15_SO_avg/INPUT +++ b/tests/01_PW/098_PW_15_SO_avg/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -init_wfc random +suffix autotest +pseudo_dir ../../PP_ORB +init_wfc random #nbands 40 -gamma_only 0 +gamma_only 0 -calculation scf -symmetry 1 +calculation scf +symmetry 1 #test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg +relax_nmax 1 +force_thr_ev 0.001 +out_level ie +relax_method cg # out_chg 1 #out_band 1 #init_chg file -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #cal_stress 1 #noncolin 1 #lspinorb 1 -basis_type pw -ks_solver cg -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +chg_extrap second-order +pw_diag_thr 0.00001 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/01_PW/099_PW_DJ_SO/INPUT b/tests/01_PW/099_PW_DJ_SO/INPUT index 3b28a05ff4..0dc29de009 100644 --- a/tests/01_PW/099_PW_DJ_SO/INPUT +++ b/tests/01_PW/099_PW_DJ_SO/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS -suffix autotest -nbands 40 +INPUT_PARAMETERS +suffix autotest +nbands 40 -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 50 -out_chg 0 +calculation scf +ecutwfc 10 +scf_thr 1.0e-4 +scf_nmax 50 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian +smearing_method gaussian smearing_sigma 0.01 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type pulay -mixing_beta 0.3 -mixing_restart 1e-3 -mixing_dmr 1 -mixing_gg0 1.1 - -ks_solver dav_subspace -diago_smooth_ethr true -pw_diag_ndim 2 -basis_type pw -gamma_only 0 -noncolin 1 -lspinorb 1 -cal_force 1 -cal_stress 1 +mixing_type pulay +mixing_beta 0.3 +mixing_restart 1e-3 +mixing_dmr 1 +mixing_gg0 1.1 + +ks_solver dav_subspace +diago_smooth_ethr true +pw_diag_ndim 2 +basis_type pw +gamma_only 0 +noncolin 1 +lspinorb 1 +cal_force 1 +cal_stress 1 #Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 -hubbard_u 5.0 -onsite_radius 3.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -pw_seed 1 +dft_plus_u 1 +orbital_corr 2 +hubbard_u 5.0 +onsite_radius 3.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +pw_seed 1 diff --git a/tests/01_PW/100_PW_W90/INPUT b/tests/01_PW/100_PW_W90/INPUT index 32f5b94efd..8b7fed80c7 100644 --- a/tests/01_PW/100_PW_W90/INPUT +++ b/tests/01_PW/100_PW_W90/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS -suffix autotest -init_wfc random -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -ecutwfc 50 -smearing_method fixed -nbands 4 -calculation nscf -scf_nmax 50 -pw_diag_thr 1.0e-12 -scf_thr 1.0e-15 -init_chg file -symmetry 0 -towannier90 1 -nnkpfile diamond.nnkp -read_file_dir ./ +INPUT_PARAMETERS +suffix autotest +init_wfc random +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +ecutwfc 50 +smearing_method fixed +nbands 4 +calculation nscf +scf_nmax 50 +pw_diag_thr 1.0e-12 +scf_thr 1.0e-15 +init_chg file +symmetry 0 +towannier90 1 +nnkpfile diamond.nnkp +read_file_dir ./ -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/101_PW_MD_1O/INPUT b/tests/01_PW/101_PW_MD_1O/INPUT index a2736a0b94..9bacdc8282 100644 --- a/tests/01_PW/101_PW_MD_1O/INPUT +++ b/tests/01_PW/101_PW_MD_1O/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -init_wfc random +suffix autotest +init_wfc random -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type pw -md_nstep 4 +basis_type pw +md_nstep 4 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -chg_extrap first-order +chg_extrap first-order -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -pseudo_dir ../../PP_ORB -pw_seed 1 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +pseudo_dir ../../PP_ORB +pw_seed 1 diff --git a/tests/01_PW/102_PW_MD_2O/INPUT b/tests/01_PW/102_PW_MD_2O/INPUT index 06fcbd3638..a893e1fd1b 100644 --- a/tests/01_PW/102_PW_MD_2O/INPUT +++ b/tests/01_PW/102_PW_MD_2O/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -init_wfc random +suffix autotest +init_wfc random -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 -basis_type pw -md_nstep 4 +basis_type pw +md_nstep 4 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -chg_extrap second-order +chg_extrap second-order -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -pseudo_dir ../../PP_ORB -pw_seed 1 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +pseudo_dir ../../PP_ORB +pw_seed 1 diff --git a/tests/01_PW/201_PW_UPF201_Ce_f/INPUT b/tests/01_PW/201_PW_UPF201_Ce_f/INPUT index d7e2a76324..4d71ec26d4 100644 --- a/tests/01_PW/201_PW_UPF201_Ce_f/INPUT +++ b/tests/01_PW/201_PW_UPF201_Ce_f/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -dft_functional scan +suffix autotest +calculation scf +dft_functional scan -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -init_chg file -read_file_dir . +init_chg file +read_file_dir . diff --git a/tests/01_PW/202_PW_ONCV_Libxc/INPUT b/tests/01_PW/202_PW_ONCV_Libxc/INPUT index dc4815ce81..87a0c3b3ea 100644 --- a/tests/01_PW/202_PW_ONCV_Libxc/INPUT +++ b/tests/01_PW/202_PW_ONCV_Libxc/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional XC_LDA_X+XC_LDA_C_PZ +dft_functional XC_LDA_X+XC_LDA_C_PZ -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/204_PW_SY/INPUT b/tests/01_PW/204_PW_SY/INPUT index 3af4d5989f..e62a2bc1ab 100644 --- a/tests/01_PW/204_PW_SY/INPUT +++ b/tests/01_PW/204_PW_SY/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -symmetry 1 -pseudo_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/205_PW_SCAN/INPUT b/tests/01_PW/205_PW_SCAN/INPUT index 32d21b7a87..389338e70e 100644 --- a/tests/01_PW/205_PW_SCAN/INPUT +++ b/tests/01_PW/205_PW_SCAN/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -kpar 2 -init_wfc random +suffix autotest +calculation scf +kpar 2 +init_wfc random -pseudo_dir ../../PP_ORB +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-9 +ecutwfc 50 +scf_thr 1e-9 #pseudo_mesh 1 -dft_functional scan +dft_functional scan #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -mixing_tau 1 +mixing_tau 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/206_PW_SCAN_S2/INPUT b/tests/01_PW/206_PW_SCAN_S2/INPUT index f11e1da3af..8ad2100cf4 100644 --- a/tests/01_PW/206_PW_SCAN_S2/INPUT +++ b/tests/01_PW/206_PW_SCAN_S2/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -pseudo_dir ../../PP_ORB -pw_seed 1 +pseudo_dir ../../PP_ORB +pw_seed 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 2e-6 +ecutwfc 50 +scf_thr 2e-6 #pseudo_mesh 1 -nspin 2 +nspin 2 -dft_functional scan +dft_functional scan #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/207_PW_skip/INPUT b/tests/01_PW/207_PW_skip/INPUT index edb73ebabf..f9157f0685 100644 --- a/tests/01_PW/207_PW_skip/INPUT +++ b/tests/01_PW/207_PW_skip/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 10 -symmetry 1 -pseudo_dir ../../PP_ORB -dft_functional scan +nbands 10 +symmetry 1 +pseudo_dir ../../PP_ORB +dft_functional scan #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 2 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 2 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.1 +smearing_method fd +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 -nx 24 -ny 24 -nz 3 -pw_seed 1 +nx 24 +ny 24 +nz 3 +pw_seed 1 -test_skip_ewald 1 +test_skip_ewald 1 diff --git a/tests/01_PW/208_PW_CG_float/INPUT b/tests/01_PW/208_PW_CG_float/INPUT index c1a7ad556f..1cbe3c95eb 100644 --- a/tests/01_PW/208_PW_CG_float/INPUT +++ b/tests/01_PW/208_PW_CG_float/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.5 +mixing_type plain +mixing_beta 0.5 -ks_solver cg -device cpu -precision single \ No newline at end of file +ks_solver cg +device cpu +precision single diff --git a/tests/01_PW/209_PW_DFTHALF/INPUT b/tests/01_PW/209_PW_DFTHALF/INPUT index 68229a9369..32036d4b07 100644 --- a/tests/01_PW/209_PW_DFTHALF/INPUT +++ b/tests/01_PW/209_PW_DFTHALF/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ks_solver dav -dfthalf_type 1 -init_wfc random +suffix autotest +calculation scf +ks_solver dav +dfthalf_type 1 +init_wfc random -symmetry 1 -pseudo_dir ../../PP_ORB +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -dft_functional PBE +dft_functional PBE -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/801_PW_LT_sc/INPUT b/tests/01_PW/801_PW_LT_sc/INPUT index f24f5a3833..2f959670c4 100644 --- a/tests/01_PW/801_PW_LT_sc/INPUT +++ b/tests/01_PW/801_PW_LT_sc/INPUT @@ -1,20 +1,20 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/01_PW/802_PW_LT_fcc/INPUT b/tests/01_PW/802_PW_LT_fcc/INPUT index 019ebd299c..9ab9377443 100644 --- a/tests/01_PW/802_PW_LT_fcc/INPUT +++ b/tests/01_PW/802_PW_LT_fcc/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname fcc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname fcc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/803_PW_LT_bcc/INPUT b/tests/01_PW/803_PW_LT_bcc/INPUT index 4cc74d4750..82d0093cc3 100644 --- a/tests/01_PW/803_PW_LT_bcc/INPUT +++ b/tests/01_PW/803_PW_LT_bcc/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname bcc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname bcc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/804_PW_LT_hex/INPUT b/tests/01_PW/804_PW_LT_hex/INPUT index 516af3d7bd..6cac5f3325 100644 --- a/tests/01_PW/804_PW_LT_hex/INPUT +++ b/tests/01_PW/804_PW_LT_hex/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname hexagonal +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname hexagonal #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/805_PW_LT_trigonal/INPUT b/tests/01_PW/805_PW_LT_trigonal/INPUT index f164763edd..8d7d7a8015 100644 --- a/tests/01_PW/805_PW_LT_trigonal/INPUT +++ b/tests/01_PW/805_PW_LT_trigonal/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname trigonal +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname trigonal #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/806_PW_LT_st/INPUT b/tests/01_PW/806_PW_LT_st/INPUT index 7d8a087c0e..1fc70a5340 100644 --- a/tests/01_PW/806_PW_LT_st/INPUT +++ b/tests/01_PW/806_PW_LT_st/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname st +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname st #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/807_PW_LT_bct/INPUT b/tests/01_PW/807_PW_LT_bct/INPUT index b7a0aff06d..20f5b6f35e 100644 --- a/tests/01_PW/807_PW_LT_bct/INPUT +++ b/tests/01_PW/807_PW_LT_bct/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname bct +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname bct #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/808_PW_LT_so/INPUT b/tests/01_PW/808_PW_LT_so/INPUT index bc2228e826..8948f7418f 100644 --- a/tests/01_PW/808_PW_LT_so/INPUT +++ b/tests/01_PW/808_PW_LT_so/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname so +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname so #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/809_PW_LT_baco/INPUT b/tests/01_PW/809_PW_LT_baco/INPUT index 71684a8dbc..c135e74d7d 100644 --- a/tests/01_PW/809_PW_LT_baco/INPUT +++ b/tests/01_PW/809_PW_LT_baco/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname baco +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname baco #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/810_PW_LT_fco/INPUT b/tests/01_PW/810_PW_LT_fco/INPUT index 78c3e07e15..0267f2ba0b 100644 --- a/tests/01_PW/810_PW_LT_fco/INPUT +++ b/tests/01_PW/810_PW_LT_fco/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname fco +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname fco #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/811_PW_LT_bco/INPUT b/tests/01_PW/811_PW_LT_bco/INPUT index a21eea6871..c2d1e174da 100644 --- a/tests/01_PW/811_PW_LT_bco/INPUT +++ b/tests/01_PW/811_PW_LT_bco/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -pw_seed 1 -calculation scf -latname bco +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +pw_seed 1 +calculation scf +latname bco #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/812_PW_LT_sm/INPUT b/tests/01_PW/812_PW_LT_sm/INPUT index 9106aeceff..d9ea217c6a 100644 --- a/tests/01_PW/812_PW_LT_sm/INPUT +++ b/tests/01_PW/812_PW_LT_sm/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname sm +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname sm #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/813_PW_LT_bacm/INPUT b/tests/01_PW/813_PW_LT_bacm/INPUT index b0ef096ae8..0c7cfd3f9c 100644 --- a/tests/01_PW/813_PW_LT_bacm/INPUT +++ b/tests/01_PW/813_PW_LT_bacm/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname bacm +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname bacm #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/814_PW_LT_triclinic/INPUT b/tests/01_PW/814_PW_LT_triclinic/INPUT index c5503a2669..cadb15d1be 100644 --- a/tests/01_PW/814_PW_LT_triclinic/INPUT +++ b/tests/01_PW/814_PW_LT_triclinic/INPUT @@ -1,18 +1,18 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -calculation scf -latname triclinic +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +calculation scf +latname triclinic #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type pw -scf_thr 1e-10 +basis_type pw +scf_thr 1e-10 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/01_PW/BUG_PW_AF_wfcinit/INPUT b/tests/01_PW/BUG_PW_AF_wfcinit/INPUT index 8735297f47..3a52fc5b62 100644 --- a/tests/01_PW/BUG_PW_AF_wfcinit/INPUT +++ b/tests/01_PW/BUG_PW_AF_wfcinit/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -nbands 10 +nbands 10 -calculation scf -ecutwfc 8 +calculation scf +ecutwfc 8 scf_thr 1.0e-10 scf_nmax 1 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -ks_solver cg -basis_type pw -symmetry 0 -nspin 2 +ks_solver cg +basis_type pw +symmetry 0 +nspin 2 -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -pw_seed 1 +pw_seed 1 -kpar 2 +kpar 2 # out_wfc_pw 2 -init_wfc file -init_chg wfc +init_wfc file +init_chg wfc -read_file_dir . +read_file_dir . diff --git a/tests/01_PW/BUG_PW_BPCG/INPUT b/tests/01_PW/BUG_PW_BPCG/INPUT index fa0a0109da..456dfbe683 100644 --- a/tests/01_PW/BUG_PW_BPCG/INPUT +++ b/tests/01_PW/BUG_PW_BPCG/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 -gamma_only 0 -calculation scf -symmetry 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 50 #Parameters (LCAO) -basis_type pw -ks_solver bpcg -device cpu -chg_extrap second-order -out_dm 0 -pw_diag_thr 0.00001 +basis_type pw +ks_solver bpcg +device cpu +chg_extrap second-order +out_dm 0 +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/01_PW/BUG_PW_BPCG_BP/INPUT b/tests/01_PW/BUG_PW_BPCG_BP/INPUT index 43dd00ab9f..c8bb9987c7 100644 --- a/tests/01_PW/BUG_PW_BPCG_BP/INPUT +++ b/tests/01_PW/BUG_PW_BPCG_BP/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -pw_seed 1 +suffix autotest +pseudo_dir ../../PP_ORB +pw_seed 1 -gamma_only 0 -calculation scf -symmetry 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 20 -bndpar 2 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 20 +bndpar 2 #Parameters (LCAO) -basis_type pw -ks_solver bpcg -device cpu -chg_extrap second-order -out_dm 0 -pw_diag_thr 0.00001 +basis_type pw +ks_solver bpcg +device cpu +chg_extrap second-order +out_dm 0 +pw_diag_thr 0.00001 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/01_PW/nscf_out_pot/INPUT b/tests/01_PW/nscf_out_pot/INPUT index 6f5ce53dc0..63fd05c8cc 100644 --- a/tests/01_PW/nscf_out_pot/INPUT +++ b/tests/01_PW/nscf_out_pot/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 8 -symmetry 1 -out_pot 1 +nbands 8 +symmetry 1 +out_pot 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -read_file_dir ./ -pseudo_dir ../../PP_ORB +read_file_dir ./ +pseudo_dir ../../PP_ORB diff --git a/tests/01_PW/scf_out_chg_tau/INPUT b/tests/01_PW/scf_out_chg_tau/INPUT index 764bb78d76..e3e4345fe5 100644 --- a/tests/01_PW/scf_out_chg_tau/INPUT +++ b/tests/01_PW/scf_out_chg_tau/INPUT @@ -1,31 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 -kpar 2 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 +kpar 2 -out_chg 1 -dft_functional scan -pw_diag_thr 0.00001 +out_chg 1 +dft_functional scan +pw_diag_thr 0.00001 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -mixing_gg0 0.0 - +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/01_PW/scf_out_elf/INPUT b/tests/01_PW/scf_out_elf/INPUT index b11284454d..553a5fac41 100644 --- a/tests/01_PW/scf_out_elf/INPUT +++ b/tests/01_PW/scf_out_elf/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_elf 1 +out_elf 1 diff --git a/tests/01_PW/scf_out_ldos/INPUT b/tests/01_PW/scf_out_ldos/INPUT index 3284aa33e5..c7e5b349d3 100644 --- a/tests/01_PW/scf_out_ldos/INPUT +++ b/tests/01_PW/scf_out_ldos/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -init_wfc random +suffix autotest +calculation scf +init_wfc random -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_ldos 1 -stm_bias 2 +out_ldos 1 +stm_bias 2 diff --git a/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT b/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT index 6f52589cee..35a2fcddcb 100644 --- a/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT +++ b/tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 4 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 4 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_wfc_lcao 1 +gamma_only 1 +out_wfc_lcao 1 diff --git a/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT b/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT index 64056abab9..4a03fe40a4 100644 --- a/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT +++ b/tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -nspin 2 +suffix autotest +calculation relax +nspin 2 -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_wfc_lcao 1 +gamma_only 1 +out_wfc_lcao 1 diff --git a/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT b/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT index 57acddf934..6f96711b9c 100644 --- a/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT +++ b/tests/02_NAO_Gamma/012_NO_GO_MD_OW/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 6 -calculation md -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 +suffix autotest +nbands 6 +calculation md +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT b/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT index 16001f35b1..e6e53e57b8 100644 --- a/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT +++ b/tests/02_NAO_Gamma/013_NO_GO_MD_OW2/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 6 -calculation md -basis_type lcao -gamma_only 1 -nspin 2 -out_wfc_lcao 1 +suffix autotest +nbands 6 +calculation md +basis_type lcao +gamma_only 1 +nspin 2 +out_wfc_lcao 1 #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/get_pchg/INPUT b/tests/02_NAO_Gamma/get_pchg/INPUT index cab60efeef..ec72a30f8b 100644 --- a/tests/02_NAO_Gamma/get_pchg/INPUT +++ b/tests/02_NAO_Gamma/get_pchg/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS -basis_type lcao -nspin 1 -gamma_only 1 -calculation get_pchg +INPUT_PARAMETERS +basis_type lcao +nspin 1 +gamma_only 1 +calculation get_pchg -nbands 4 -latname sc -ecutwfc 25.0 -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 +scf_thr 1e-10 -suffix autotest -stru_file STRU -kpoint_file KPT -read_file_dir ./ -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +stru_file STRU +kpoint_file KPT +read_file_dir ./ +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -out_pchg 4*1 +out_pchg 4*1 diff --git a/tests/02_NAO_Gamma/get_wf_spin2/INPUT b/tests/02_NAO_Gamma/get_wf_spin2/INPUT index a6f763f235..4582332738 100644 --- a/tests/02_NAO_Gamma/get_wf_spin2/INPUT +++ b/tests/02_NAO_Gamma/get_wf_spin2/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS -suffix autotest -calculation get_wf -out_wfc_norm 1 3*0 -out_wfc_re_im 0 1 2*0 -nbands 4 -latname sc -stru_file STRU -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -ecutwfc 25.0 # Rydberg -basis_type lcao -scf_thr 1e-7 -gamma_only 1 -nspin 2 -read_file_dir ./ +INPUT_PARAMETERS +suffix autotest +calculation get_wf +out_wfc_norm 1 3*0 +out_wfc_re_im 0 1 2*0 +nbands 4 +latname sc +stru_file STRU +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +ecutwfc 25.0 # Rydberg +basis_type lcao +scf_thr 1e-7 +gamma_only 1 +nspin 2 +read_file_dir ./ -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 #--------------------------------- # this line if for generting wave diff --git a/tests/02_NAO_Gamma/md_msst/INPUT b/tests/02_NAO_Gamma/md_msst/INPUT index 06ed9af48c..ce2fd40b51 100644 --- a/tests/02_NAO_Gamma/md_msst/INPUT +++ b/tests/02_NAO_Gamma/md_msst/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md -read_file_dir ./ +nbands 8 +calculation md +read_file_dir ./ #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -scf_thr 1E-7 -basis_type lcao -md_nstep 3 +scf_thr 1E-7 +basis_type lcao +md_nstep 3 -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.3 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 -msst_qmass 1 -msst_vel 10 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 +msst_qmass 1 +msst_vel 10 -gamma_only 1 +gamma_only 1 diff --git a/tests/02_NAO_Gamma/md_msst2/INPUT b/tests/02_NAO_Gamma/md_msst2/INPUT index 3634e58364..989ba5f459 100644 --- a/tests/02_NAO_Gamma/md_msst2/INPUT +++ b/tests/02_NAO_Gamma/md_msst2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation md +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -gamma_only 1 -basis_type lcao -ks_solver scalapack_gvx +gamma_only 1 +basis_type lcao +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -smearing_method gauss -smearing_sigma 0.001 +smearing_method gauss +smearing_sigma 0.001 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 3 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -md_prec_level 2 -init_vel 1 -msst_qmass 1 -msst_vel 10 +md_nstep 3 +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +md_prec_level 2 +init_vel 1 +msst_qmass 1 +msst_vel 10 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT index c8e6970709..02da18f7a6 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 8 -calculation md -basis_type lcao -gamma_only 1 -nspin 2 -out_mat_hs 1 5 +suffix autotest +nbands 8 +calculation md +basis_type lcao +gamma_only 1 +nspin 2 +out_mat_hs 1 5 #Parameters (Accuracy) -ecutwfc 5 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 5 +scf_nmax 50 +scf_thr 1.0e-8 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/md_out_hk_syns/INPUT b/tests/02_NAO_Gamma/md_out_hk_syns/INPUT index 6e5e1b8d63..b3ad0c1822 100644 --- a/tests/02_NAO_Gamma/md_out_hk_syns/INPUT +++ b/tests/02_NAO_Gamma/md_out_hk_syns/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -nbands 8 -calculation md -basis_type lcao -gamma_only 1 -out_mat_hs 1 5 +suffix autotest +nbands 8 +calculation md +basis_type lcao +gamma_only 1 +out_mat_hs 1 5 #Parameters (Accuracy) -ecutwfc 5 -scf_nmax 50 -scf_thr 1.0e-8 +ecutwfc 5 +scf_nmax 50 +scf_thr 1.0e-8 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -md_nstep 2 -md_tchain 4 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -cal_syns 1 +md_nstep 2 +md_tchain 4 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +cal_syns 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/relax_bfgs2/INPUT b/tests/02_NAO_Gamma/relax_bfgs2/INPUT index 51fdc4a652..954689e2e8 100644 --- a/tests/02_NAO_Gamma/relax_bfgs2/INPUT +++ b/tests/02_NAO_Gamma/relax_bfgs2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 +gamma_only 1 -relax_new 0 +relax_new 0 diff --git a/tests/02_NAO_Gamma/relax_cell/INPUT b/tests/02_NAO_Gamma/relax_cell/INPUT index 6723e2938b..1c81cd709b 100644 --- a/tests/02_NAO_Gamma/relax_cell/INPUT +++ b/tests/02_NAO_Gamma/relax_cell/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 8 -calculation cell-relax +nbands 8 +calculation cell-relax #Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 +ecutwfc 20 +scf_nmax 20 -basis_type lcao +basis_type lcao -cal_stress 1 -stress_thr 0.5 -cal_force 1 -force_thr_ev 0.02 +cal_stress 1 +stress_thr 0.5 +cal_force 1 +force_thr_ev 0.02 -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 -gamma_only 1 +gamma_only 1 -relax_method cg -relax_new 1 -relax_nmax 2 -relax_scale_force 0.4 +relax_method cg +relax_new 1 +relax_nmax 2 +relax_scale_force 0.4 diff --git a/tests/02_NAO_Gamma/relax_old_cg/INPUT b/tests/02_NAO_Gamma/relax_old_cg/INPUT index 763134f442..7e07585cef 100644 --- a/tests/02_NAO_Gamma/relax_old_cg/INPUT +++ b/tests/02_NAO_Gamma/relax_old_cg/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method cg -cal_stress 1 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method cg +cal_stress 1 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 +gamma_only 1 -relax_new 0 +relax_new 0 diff --git a/tests/02_NAO_Gamma/relax_out_hk/INPUT b/tests/02_NAO_Gamma/relax_out_hk/INPUT index da544c88e8..2010cbaf9a 100644 --- a/tests/02_NAO_Gamma/relax_out_hk/INPUT +++ b/tests/02_NAO_Gamma/relax_out_hk/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax +suffix autotest +calculation relax -nbands 4 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 4 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_mat_hs 1 5 -out_app_flag 1 +gamma_only 1 +out_mat_hs 1 5 +out_app_flag 1 diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT index b30391b565..a18590c76e 100644 --- a/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -nspin 2 +suffix autotest +calculation relax +nspin 2 -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 #Parameters (4.Basis) -basis_type lcao +basis_type lcao #Parameters (5.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 +mixing_type broyden +mixing_beta 0.5 -gamma_only 1 -out_mat_hs 1 5 -out_app_flag 1 +gamma_only 1 +out_mat_hs 1 5 +out_app_flag 1 diff --git a/tests/02_NAO_Gamma/scf_FeBiTe/INPUT b/tests/02_NAO_Gamma/scf_FeBiTe/INPUT index a083b1bd28..cfead94422 100644 --- a/tests/02_NAO_Gamma/scf_FeBiTe/INPUT +++ b/tests/02_NAO_Gamma/scf_FeBiTe/INPUT @@ -1,12 +1,12 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf -ks_solver genelpa -gamma_only 1 -cal_stress 1 -cal_force 1 -stru_file STRU -basis_type lcao -dft_functional pbe -ecutwfc 10 -scf_nmax 10 +INPUT_PARAMETERS +suffix autotest +calculation scf +ks_solver genelpa +gamma_only 1 +cal_stress 1 +cal_force 1 +stru_file STRU +basis_type lcao +dft_functional pbe +ecutwfc 10 +scf_nmax 10 diff --git a/tests/02_NAO_Gamma/scf_afm/INPUT b/tests/02_NAO_Gamma/scf_afm/INPUT index a5b1fea68f..c6a9a1c04a 100644 --- a/tests/02_NAO_Gamma/scf_afm/INPUT +++ b/tests/02_NAO_Gamma/scf_afm/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -ecutwfc 8 -scf_thr 1.0e-8 -scf_nmax 50 +calculation scf +ecutwfc 8 +scf_thr 1.0e-8 +scf_nmax 50 #out_chg 1 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 1 -symmetry 0 -nspin 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_bsse/INPUT b/tests/02_NAO_Gamma/scf_bsse/INPUT index 2b8dfd1238..60b4b35b1e 100644 --- a/tests/02_NAO_Gamma/scf_bsse/INPUT +++ b/tests/02_NAO_Gamma/scf_bsse/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS -suffix autotest +INPUT_PARAMETERS +suffix autotest -nbands 6 -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 100 -gamma_only 1 -calculation scf -smearing_method gaussian -smearing_sigma 0.001 -nspin 2 -basis_type lcao -ks_solver scalapack_gvx -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +ecutwfc 10 +scf_thr 1e-6 +scf_nmax 100 +gamma_only 1 +calculation scf +smearing_method gaussian +smearing_sigma 0.001 +nspin 2 +basis_type lcao +ks_solver scalapack_gvx +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_elenum/INPUT b/tests/02_NAO_Gamma/scf_elenum/INPUT index 6cf005d8fd..060865ca31 100644 --- a/tests/02_NAO_Gamma/scf_elenum/INPUT +++ b/tests/02_NAO_Gamma/scf_elenum/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -gamma_only 1 +gamma_only 1 diff --git a/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT b/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT index d6f70fd267..58deed7168 100644 --- a/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_elenum_spin2/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 -nspin 2 +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 +mixing_type pulay +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -gamma_only 1 +gamma_only 1 diff --git a/tests/02_NAO_Gamma/scf_fm/INPUT b/tests/02_NAO_Gamma/scf_fm/INPUT index 7a7f0ba03d..77e6c2fdf1 100644 --- a/tests/02_NAO_Gamma/scf_fm/INPUT +++ b/tests/02_NAO_Gamma/scf_fm/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 24 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 24 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 -nspin 2 +nspin 2 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/02_NAO_Gamma/scf_force_stress/INPUT b/tests/02_NAO_Gamma/scf_force_stress/INPUT index 6f55928b53..a64e6c0e72 100644 --- a/tests/02_NAO_Gamma/scf_force_stress/INPUT +++ b/tests/02_NAO_Gamma/scf_force_stress/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_in_wf/INPUT b/tests/02_NAO_Gamma/scf_in_wf/INPUT index 84cf2c77a2..cf2b99f1b6 100644 --- a/tests/02_NAO_Gamma/scf_in_wf/INPUT +++ b/tests/02_NAO_Gamma/scf_in_wf/INPUT @@ -1,22 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type lcao -scf_thr 1e-10 +basis_type lcao +scf_thr 1e-10 -calculation scf -gamma_only 1 -read_file_dir . -init_wfc file +calculation scf +gamma_only 1 +read_file_dir . +init_wfc file diff --git a/tests/02_NAO_Gamma/scf_metagga/INPUT b/tests/02_NAO_Gamma/scf_metagga/INPUT index 5b430a4f71..c80c1dc3bb 100644 --- a/tests/02_NAO_Gamma/scf_metagga/INPUT +++ b/tests/02_NAO_Gamma/scf_metagga/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 +ecutwfc 10 +scf_thr 1e-7 #pseudo_mesh 1 -dft_functional scan +dft_functional scan #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT b/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT index 09f2285402..98259274c6 100644 --- a/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_ocp_spin2/INPUT @@ -1,31 +1,31 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # General paramters -basis_type lcao -nspin 2 -gamma_only 1 -symmetry 1 -nbands 24 -ocp 1 -ocp_set 17*1 7*0 15*1 9*0 +basis_type lcao +nspin 2 +gamma_only 1 +symmetry 1 +nbands 24 +ocp 1 +ocp_set 17*1 7*0 15*1 9*0 # SCF parameters -calculation scf -ecutwfc 5 -scf_thr 1e-9 -scf_nmax 100 +calculation scf +ecutwfc 5 +scf_thr 1e-9 +scf_nmax 100 # Smearing -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # Charge mixing -mixing_type broyden -mixing_beta 0.4 -mixing_ndim 15 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_ndim 15 +mixing_gg0 1.5 # Directories -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_out_dm/INPUT b/tests/02_NAO_Gamma/scf_out_dm/INPUT index e6dbf13c0e..0a748537cb 100644 --- a/tests/02_NAO_Gamma/scf_out_dm/INPUT +++ b/tests/02_NAO_Gamma/scf_out_dm/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -basis_type lcao -calculation scf -gamma_only 1 +basis_type lcao +calculation scf +gamma_only 1 -out_dmk 1 3 // file name is dm_nao.txt -nbands 4 -latname sc -ecutwfc 25.0 // Rydberg -scf_thr 1e-10 +out_dmk 1 3 // file name is dm_nao.txt +nbands 4 +latname sc +ecutwfc 25.0 // Rydberg +scf_thr 1e-10 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest -stru_file STRU -kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest +stru_file STRU +kpoint_file KPT diff --git a/tests/02_NAO_Gamma/scf_out_hk/INPUT b/tests/02_NAO_Gamma/scf_out_hk/INPUT index e7d07d0fa5..adc8abfd9e 100644 --- a/tests/02_NAO_Gamma/scf_out_hk/INPUT +++ b/tests/02_NAO_Gamma/scf_out_hk/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_mat_hs 1 5 -out_ndigits 5 +out_mat_hs 1 5 +out_ndigits 5 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT index c734031675..9e25eaf0d6 100644 --- a/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nspin 2 +suffix autotest +calculation scf +nspin 2 -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_mat_hs 1 2 +out_mat_hs 1 2 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/scf_out_hxc/INPUT b/tests/02_NAO_Gamma/scf_out_hxc/INPUT index 9b2b7ad051..b53704a5dd 100644 --- a/tests/02_NAO_Gamma/scf_out_hxc/INPUT +++ b/tests/02_NAO_Gamma/scf_out_hxc/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_mat_xc 1 -out_mat_xc2 1 -out_eband_terms 1 +out_mat_xc 1 +out_mat_xc2 1 +out_eband_terms 1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -bx 2 -by 2 -bz 2 +bx 2 +by 2 +bz 2 diff --git a/tests/02_NAO_Gamma/scf_out_mul/INPUT b/tests/02_NAO_Gamma/scf_out_mul/INPUT index d75b752da4..f60afa98dd 100644 --- a/tests/02_NAO_Gamma/scf_out_mul/INPUT +++ b/tests/02_NAO_Gamma/scf_out_mul/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (System) -suffix autotest +suffix autotest -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc #Parameters (PW) -ecutwfc 25.0 # Rydberg +ecutwfc 25.0 # Rydberg #Parameters (electronic) -basis_type lcao -scf_thr 1e-10 +basis_type lcao +scf_thr 1e-10 -calculation scf -gamma_only 1 -out_mul 1 -cal_force 1 -cal_stress 1 +calculation scf +gamma_only 1 +out_mul 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT index 9d9863394d..5a3240e181 100644 --- a/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_out_mul_spin2/INPUT @@ -1,36 +1,34 @@ -INPUT_PARAMETERS -calculation scf -ecutwfc 10 -scf_thr 1.0e-8 -scf_nmax 50 -out_chg 0 -out_mul 1 +INPUT_PARAMETERS +calculation scf +ecutwfc 10 +scf_thr 1.0e-8 +scf_nmax 50 +out_chg 0 +out_mul 1 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #cal_force 1 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 1 -symmetry 0 -nspin 2 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/scf_out_wf/INPUT b/tests/02_NAO_Gamma/scf_out_wf/INPUT index 65c81c589f..57d16a17e2 100644 --- a/tests/02_NAO_Gamma/scf_out_wf/INPUT +++ b/tests/02_NAO_Gamma/scf_out_wf/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 +calculation scf +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 -nbands 4 -latname sc -ecutwfc 25.0 # Rydberg -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 # Rydberg +scf_thr 1e-10 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -stru_file STRU -kpoint_file KPT +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +stru_file STRU +kpoint_file KPT diff --git a/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT b/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT index 064f619834..38797b10cc 100644 --- a/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_out_wf_spin2/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS -calculation scf -basis_type lcao -gamma_only 1 -out_wfc_lcao 1 -nspin 2 +calculation scf +basis_type lcao +gamma_only 1 +out_wfc_lcao 1 +nspin 2 -nbands 4 -latname sc -ecutwfc 25.0 # Rydberg -scf_thr 1e-10 +nbands 4 +latname sc +ecutwfc 25.0 # Rydberg +scf_thr 1e-10 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -stru_file STRU -kpoint_file KPT +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +stru_file STRU +kpoint_file KPT -smearing_method gauss -smearing_sigma 0.01 +smearing_method gauss +smearing_sigma 0.01 diff --git a/tests/02_NAO_Gamma/scf_solvation/INPUT b/tests/02_NAO_Gamma/scf_solvation/INPUT index 44c8d0f002..d075904e45 100644 --- a/tests/02_NAO_Gamma/scf_solvation/INPUT +++ b/tests/02_NAO_Gamma/scf_solvation/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -gamma_only 1 -nbands 5 -calculation scf -basis_type lcao +gamma_only 1 +nbands 5 +calculation scf +basis_type lcao #Parameters (Accuracy) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 50 #Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/02_NAO_Gamma/scf_u_spin2/INPUT b/tests/02_NAO_Gamma/scf_u_spin2/INPUT index 70974e59c9..c05b95955d 100644 --- a/tests/02_NAO_Gamma/scf_u_spin2/INPUT +++ b/tests/02_NAO_Gamma/scf_u_spin2/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS -suffix autotest -nbands 28 +INPUT_PARAMETERS +suffix autotest +nbands 28 -calculation scf -ecutwfc 6 -scf_thr 1.0e-7 -scf_nmax 30 -out_chg 0 +calculation scf +ecutwfc 6 +scf_thr 1.0e-7 +scf_nmax 30 +out_chg 0 #init_chg file #out_dos 1 #dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.07 +smearing_method gaussian +smearing_sigma 0.07 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #force_thr_ev 0.01 #relax_method cg #relax_bfgs_init 0.5 -mixing_type broyden -mixing_beta 0.2 -mixing_gg0 1.0 +mixing_type broyden +mixing_beta 0.2 +mixing_gg0 1.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 1 -symmetry 0 -nspin 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 1 +symmetry 0 +nspin 2 #Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 2 -hubbard_u 5.0 5.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +dft_plus_u 1 +orbital_corr 2 2 +hubbard_u 5.0 5.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT b/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT deleted file mode 100644 index d0ae6805c5..0000000000 --- a/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -kpar 2 diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/INPUT b/tests/03_NAO_multik/04_NO_KP_GTH/INPUT deleted file mode 100644 index 4b8f81dd79..0000000000 --- a/tests/03_NAO_multik/04_NO_KP_GTH/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -calculation scf -nspin 2 - -#Parameters (Accuracy) -ecutwfc 20 -scf_nmax 50 -scf_thr 1.0e-8 - -basis_type lcao - -cal_stress 1 -cal_force 1 - -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/06_NO_KP_OU/INPUT b/tests/03_NAO_multik/06_NO_KP_OU/INPUT deleted file mode 100644 index 42f1db6e6c..0000000000 --- a/tests/03_NAO_multik/06_NO_KP_OU/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 - -cal_force 1 -force_thr_ev 1.0e-3 diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT b/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT deleted file mode 100644 index dc5939dfb8..0000000000 --- a/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/INPUT b/tests/03_NAO_multik/08_NO_KP_bspline/INPUT deleted file mode 100644 index 5ab4795fcf..0000000000 --- a/tests/03_NAO_multik/08_NO_KP_bspline/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -calculation scf -symmetry 1 - -#Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (LCAO) -basis_type lcao -smearing_method gaussian -smearing_sigma 0.02 - -cal_force 1 -#test_force 1 -cal_stress 1 -#test_stress 1 - -mixing_type broyden -mixing_beta 0.4 -nbspline 10 diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/INPUT b/tests/03_NAO_multik/09_NO_S1_smallg/INPUT deleted file mode 100644 index c7245f9ec6..0000000000 --- a/tests/03_NAO_multik/09_NO_S1_smallg/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 - -cal_stress 1 -cal_force 1 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/INPUT b/tests/03_NAO_multik/10_NO_S2_smallg/INPUT deleted file mode 100644 index 1b492976a1..0000000000 --- a/tests/03_NAO_multik/10_NO_S2_smallg/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -nspin 2 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 - -cal_stress 1 -cal_force 1 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/INPUT b/tests/03_NAO_multik/11_NO_KP_AFM/INPUT deleted file mode 100644 index 2a839a962d..0000000000 --- a/tests/03_NAO_multik/11_NO_KP_AFM/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 - -nspin 2 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.02 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 - -out_mul 1 - -bx 3 -by 3 -bz 3 - -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT b/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT deleted file mode 100644 index ffc5d1d3bf..0000000000 --- a/tests/03_NAO_multik/12_NO_KP_FM_OD/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 20 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 - -nspin 2 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_beta_mag 0.4 - -out_dos 1 diff --git a/tests/03_NAO_multik/13_NO_KP_NC/INPUT b/tests/03_NAO_multik/13_NO_KP_NC/INPUT deleted file mode 100644 index b320468473..0000000000 --- a/tests/03_NAO_multik/13_NO_KP_NC/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 15 -scf_thr 1e-7 -scf_nmax 50 - -noncolin 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.02 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_ndim 15 -mixing_gg0 1.0 - -cal_force 1 diff --git a/tests/03_NAO_multik/13_NO_KP_NC/result.ref b/tests/03_NAO_multik/13_NO_KP_NC/result.ref deleted file mode 100644 index b03c969e44..0000000000 --- a/tests/03_NAO_multik/13_NO_KP_NC/result.ref +++ /dev/null @@ -1,4 +0,0 @@ -etotref -6267.465188850501 -etotperatomref -3133.7325944253 -totalforceref 0.000000 -totaltimeref 2.26 diff --git a/tests/03_NAO_multik/14_NO_KP_NC/INPUT b/tests/03_NAO_multik/14_NO_KP_NC/INPUT deleted file mode 100644 index ed44368b77..0000000000 --- a/tests/03_NAO_multik/14_NO_KP_NC/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS - -# non-collinear LCAO calculations -basis_type lcao -noncolin 1 -symmetry 1 - -calculation scf -ks_solver scalapack_gvx -ecutwfc 26 -scf_thr 1.0e-8 -scf_nmax 200 - -# smearing method -smearing_method gaussian -smearing_sigma 0.07 - -# charge mixing method -mixing_type broyden -mixing_beta 0.5 -mixing_ndim 10 - -# output Mulliken charge -out_mul 1 - -# pseudopotential and orbital directories -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -suffix autotest diff --git a/tests/03_NAO_multik/15_NO_KP_OB/INPUT b/tests/03_NAO_multik/15_NO_KP_OB/INPUT deleted file mode 100644 index 94af54e923..0000000000 --- a/tests/03_NAO_multik/15_NO_KP_OB/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation nscf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -#out_chg 1 -init_chg file -out_band 1 -out_proj_band 1 -pw_diag_thr 0.00001 - -#Parameters (3.Basis) -basis_type lcao - -ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/16_NO_KP_OD/INPUT b/tests/03_NAO_multik/16_NO_KP_OD/INPUT deleted file mode 100644 index 018c953828..0000000000 --- a/tests/03_NAO_multik/16_NO_KP_OD/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation nscf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -init_chg file -out_dos 1 -pw_diag_thr 0.00001 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/17_NO_KP_OH/INPUT b/tests/03_NAO_multik/17_NO_KP_OH/INPUT deleted file mode 100644 index 489e9f4ee0..0000000000 --- a/tests/03_NAO_multik/17_NO_KP_OH/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -out_mat_hs 1 3 -ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/INPUT b/tests/03_NAO_multik/18_NO_KP_OH2/INPUT deleted file mode 100644 index 08ab40f702..0000000000 --- a/tests/03_NAO_multik/18_NO_KP_OH2/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 1 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 - -out_mat_hs2 1 5 -ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT b/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT deleted file mode 100644 index 0c2e3529b6..0000000000 --- a/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation nscf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -gamma_only 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -#out_chg 1 -init_chg file -out_mat_hs2 1 -out_mat_r 1 -out_mat_t 1 -pw_diag_thr 0.00001 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 - -ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT b/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT deleted file mode 100644 index 28a20ad86b..0000000000 --- a/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 20 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 100 - -nspin 4 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -mixing_gg0 0.0 - -out_mat_hs2 1 -out_mat_r 1 -out_ndigits 5 diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref deleted file mode 100644 index e3da7f3095..0000000000 --- a/tests/03_NAO_multik/20_NO_KP_OHS_S4/hks12k2_nao.txt.ref +++ /dev/null @@ -1,26 +0,0 @@ -26 (-1.0498295478e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (7.3214324318e-03,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.2204460493e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (6.6324723277e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (5.0742074686e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.1102230246e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.5563472949e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-9.9878474313e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-5.2735593670e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.4172147560e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.0019970121e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.7164473895e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.5066093626e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (-8.3067773120e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (6.2710718058e-02,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (6.6613381478e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (5.3681125921e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (4.6782463368e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.4613376138e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.0594796265e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-4.7184478547e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.7565453862e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.1129250214e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.5650803412e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.3481701075e-16,0.0000000000e+00) - (5.6843861718e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-5.5511151231e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.8605324055e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (6.8589011259e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (7.7715611724e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.8496355839e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (8.1238398486e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.8041124150e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.4971525491e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (9.7987027581e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.5893394367e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-4.6111817205e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (6.6587017216e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-6.1062266354e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-4.3900089579e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (8.0884262509e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (8.3266726847e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-4.3306698075e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.6575837664e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-1.8041124150e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.6574765592e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.0305457299e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.1254068839e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.9934494580e-17,0.0000000000e+00) - (-4.2150227105e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-5.1664357523e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.8131464492e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (5.0003121038e-02,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.9593658114e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.0524833020e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-7.7715611724e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (8.5001812871e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.5562800900e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.0361447469e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.3742475007e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (-2.0019532684e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-4.9813281229e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.8051659095e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.4240794246e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (4.5273819053e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-9.9766660115e-18,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-7.2164496601e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.9708305073e-18,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (3.3545598527e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.2957816908e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.1455170843e-17,0.0000000000e+00) - (-4.2150227105e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.3771359381e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.8722484728e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (5.0003121038e-02,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.0105136710e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.1780916069e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-7.7715611724e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-3.7119811262e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.6837318018e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.2179493897e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (-2.0019532684e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (2.3616223935e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (4.6131439912e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (1.4240794246e-01,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (8.0283266041e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.6199985207e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-8.8817841970e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.4988561338e-17,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (-2.7711762604e-16,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) 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(0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) (0.0000000000e+00,0.0000000000e+00) - (1.0000000000e+00,0.0000000000e+00) diff --git a/tests/03_NAO_multik/21_NO_KP_OS/INPUT b/tests/03_NAO_multik/21_NO_KP_OS/INPUT deleted file mode 100644 index 948f0203c3..0000000000 --- a/tests/03_NAO_multik/21_NO_KP_OS/INPUT +++ /dev/null @@ -1,11 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -#ecutwfc 100 -smearing_method fixed -ecutwfc 10 -scf_thr 1e-6 -basis_type lcao -calculation get_s -out_mat_ds 1 diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT b/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT deleted file mode 100644 index d82191ff1b..0000000000 --- a/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 10 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 - -out_mat_dh 1 -out_mat_t 1 diff --git a/tests/03_NAO_multik/24_NO_KP_RE/INPUT b/tests/03_NAO_multik/24_NO_KP_RE/INPUT deleted file mode 100644 index 739576add1..0000000000 --- a/tests/03_NAO_multik/24_NO_KP_RE/INPUT +++ /dev/null @@ -1,25 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation relax -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 - -basis_type lcao -relax_nmax 2 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 - -relax_new 0 diff --git a/tests/03_NAO_multik/25_NO_KP_CR/INPUT b/tests/03_NAO_multik/25_NO_KP_CR/INPUT deleted file mode 100644 index b9205d78a6..0000000000 --- a/tests/03_NAO_multik/25_NO_KP_CR/INPUT +++ /dev/null @@ -1,25 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation cell-relax -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 - -basis_type lcao -relax_nmax 2 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 - -relax_new 0 diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT b/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT deleted file mode 100644 index fd216bc63c..0000000000 --- a/tests/03_NAO_multik/26_NO_KP_RE_MB/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation relax - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Relaxation) -relax_nmax 2 -cal_force 1 -force_thr_ev 0.01 -relax_method bfgs 2 - -#Parameters (4.Basis) -basis_type lcao - -#Parameters (5.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (6.Mixing) -mixing_type broyden -mixing_beta 0.5 - -relax_new 0 diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/INPUT b/tests/03_NAO_multik/27_NO_KP_eadd/INPUT deleted file mode 100644 index 91846c4e12..0000000000 --- a/tests/03_NAO_multik/27_NO_KP_eadd/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 9 - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/INPUT b/tests/03_NAO_multik/28_NO_KP_eminus/INPUT deleted file mode 100644 index 832fa1a363..0000000000 --- a/tests/03_NAO_multik/28_NO_KP_eminus/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT b/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT deleted file mode 100644 index 22dd3cb18c..0000000000 --- a/tests/03_NAO_multik/29_NO_KP_S2_eadd/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nspin 2 -nelec 9 - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -nupdown 1.0 - -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT b/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT deleted file mode 100644 index 15a07dcb8a..0000000000 --- a/tests/03_NAO_multik/30_NO_KP_S2_eminus/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nelec 10 -nspin 2 - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT b/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT deleted file mode 100644 index 56f29bd502..0000000000 --- a/tests/03_NAO_multik/31_NO_KP_nupdown0/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nspin 2 -nelec 9 - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.7 - -nupdown 0.0 -out_mul 1 diff --git a/tests/03_NAO_multik/32_NO_KP_wf/INPUT b/tests/03_NAO_multik/32_NO_KP_wf/INPUT deleted file mode 100644 index 6c25a14814..0000000000 --- a/tests/03_NAO_multik/32_NO_KP_wf/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -suffix autotest - -#calculation scf -#out_wfc_lcao 1 - -calculation get_wf -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ./ - -out_wfc_norm 1 -out_wfc_re_im 1 - -bx 2 -by 2 -bz 2 diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/INPUT b/tests/03_NAO_multik/33_NO_KP_wf0/INPUT deleted file mode 100644 index a6b29618b4..0000000000 --- a/tests/03_NAO_multik/33_NO_KP_wf0/INPUT +++ /dev/null @@ -1,24 +0,0 @@ -INPUT_PARAMETERS -suffix autotest - -#calculation scf -#out_wfc_lcao 1 - -calculation get_wf -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ - -out_wfc_norm 1 -out_wfc_re_im 1 - -bx 2 -by 2 -bz 2 diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/INPUT b/tests/03_NAO_multik/34_NO_KP_pchg/INPUT deleted file mode 100644 index abd94c0d3e..0000000000 --- a/tests/03_NAO_multik/34_NO_KP_pchg/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -suffix autotest - -calculation get_pchg -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ - -out_pchg 1 -#if_separate_k true - -bx 2 -by 2 -bz 2 diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT b/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT deleted file mode 100644 index 4b1182e307..0000000000 --- a/tests/03_NAO_multik/35_NO_KP_pchg_k/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -suffix autotest - -calculation get_pchg -symmetry -1 -nbands 2 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -ecutwfc 25.0 -basis_type lcao -scf_thr 1e-10 -read_file_dir ../32_NO_KP_wf/ - -out_pchg 1 -if_separate_k true - -bx 2 -by 2 -bz 2 diff --git a/tests/03_NAO_multik/36_NO_KP_MU/INPUT b/tests/03_NAO_multik/36_NO_KP_MU/INPUT deleted file mode 100644 index 1a20f7d19e..0000000000 --- a/tests/03_NAO_multik/36_NO_KP_MU/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (System) -suffix autotest - -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -#Parameters (PW) -ecutwfc 25.0 # Rydberg -#Parameters (electronic) -basis_type lcao -scf_thr 1e-10 - -calculation scf -out_mul 1 -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT b/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT deleted file mode 100644 index 9b55d3bce6..0000000000 --- a/tests/03_NAO_multik/37_NO_KP_MU_nscf/INPUT +++ /dev/null @@ -1,19 +0,0 @@ -INPUT_PARAMETERS -#Parameters (System) -suffix autotest - -nbands 4 -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -latname sc -#Parameters (PW) -ecutwfc 25.0 # Rydberg -#Parameters (electronic) -basis_type lcao -scf_thr 1e-10 - -calculation nscf -out_mul 1 -read_file_dir . diff --git a/tests/03_NAO_multik/38_NO_OP3/INPUT b/tests/03_NAO_multik/38_NO_OP3/INPUT deleted file mode 100644 index 1f239fd37f..0000000000 --- a/tests/03_NAO_multik/38_NO_OP3/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 1 -out_pot 3 - -#Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/INPUT b/tests/03_NAO_multik/41_NO_KP_MSST/INPUT deleted file mode 100644 index 1b643202e3..0000000000 --- a/tests/03_NAO_multik/41_NO_KP_MSST/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation md -read_file_dir ./ - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 - -basis_type lcao -md_nstep 2 - -cal_stress 1 -cal_force 1 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -smearing_method gauss -smearing_sigma 0.001 - -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 - -msst_qmass 1 -msst_vel 10 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT b/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT deleted file mode 100644 index 5bc4c3eaf8..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/INPUT +++ /dev/null @@ -1,35 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation md - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 - -basis_type lcao -ks_solver scalapack_gvx - -mixing_type broyden -mixing_beta 0.7 - -smearing_method gauss -smearing_sigma 0.001 - -cal_force 1 -cal_stress 1 - -md_nstep 2 -md_type msst -md_tfirst 10 -md_dt 1 -md_restart 0 -md_prec_level 2 -init_vel 1 -msst_qmass 1 -msst_vel 10 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/README b/tests/03_NAO_multik/42_NO_KP_MSST2/README deleted file mode 100644 index 6161e88332..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/README +++ /dev/null @@ -1 +0,0 @@ -This test for MD-MSST level=2 of Si2 crystal, 2 step diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/STRU b/tests/03_NAO_multik/42_NO_KP_MSST2/STRU deleted file mode 100644 index 2c8b2d9559..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 1 Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 - -ATOMIC_POSITIONS -Cartesian - -Si #label -0 #magnetism -2 #number of atoms -0 0 0 m 1 1 1 v -0.00016026383234 1.88587389656e-05 4.31519285331e-06 -0.241 0.255 0.250999999999 m 1 1 1 v 0.00016026383234 -1.88587389656e-05 -4.31519285331e-06 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/result.ref b/tests/03_NAO_multik/42_NO_KP_MSST2/result.ref deleted file mode 100644 index c98c295a92..0000000000 --- a/tests/03_NAO_multik/42_NO_KP_MSST2/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -207.6071587315466 -etotperatomref -103.8035793658 -totalforceref 3.619098 -totalstressref 101.484403 -totaltimeref 1.02 diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/INPUT b/tests/03_NAO_multik/43_NO_KP_NVT/INPUT deleted file mode 100644 index 05245deb25..0000000000 --- a/tests/03_NAO_multik/43_NO_KP_NVT/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation md -read_file_dir ./ - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 - -basis_type lcao -md_nstep 2 - -cal_stress 1 -cal_force 1 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 - -md_tchain 4 -md_type nvt -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT b/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT deleted file mode 100644 index 271ac47277..0000000000 --- a/tests/03_NAO_multik/44_NO_KP_MD_OW/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS - -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation md -read_file_dir ./ - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 20 -scf_thr 1e-7 - -basis_type lcao -md_nstep 3 - -cal_stress 1 -cal_force 1 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 - -out_wfc_lcao 1 -out_freq_ion 2 -out_app_flag 0 - -md_type nve -md_tfirst 10 -md_dt 1 -md_restart 0 -init_vel 1 diff --git a/tests/03_NAO_multik/45_NO_KP_QO/INPUT b/tests/03_NAO_multik/45_NO_KP_QO/INPUT deleted file mode 100644 index 682f1df6b3..0000000000 --- a/tests/03_NAO_multik/45_NO_KP_QO/INPUT +++ /dev/null @@ -1,16 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -calculation scf -ecutwfc 20 -scf_nmax 100 -scf_thr 1e-6 -basis_type lcao - -qo_switch 1 # turn on QO analysis output -qo_basis pswfc # use pseudowavefunction read from pseudopotentials -qo_screening_coeff 0.5 # controls the shrink of AO basis, larger value means tighter basis -qo_thr 1e-6 # controls the accuracy of QO basis -symmetry -1 # to ensure matrix elements of symmetry kpoints can be cancelled diff --git a/tests/03_NAO_multik/46_NO_0ATOM/INPUT b/tests/03_NAO_multik/46_NO_0ATOM/INPUT deleted file mode 100644 index abe15ed4a0..0000000000 --- a/tests/03_NAO_multik/46_NO_0ATOM/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB/ -orbital_dir ../../PP_ORB/ - -#Parameters (2.Iteration) -ecutwfc 20 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.0002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 diff --git a/tests/03_NAO_multik/48_NO_KP_symm/INPUT b/tests/03_NAO_multik/48_NO_KP_symm/INPUT deleted file mode 100644 index b88298f0db..0000000000 --- a/tests/03_NAO_multik/48_NO_KP_symm/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -#nbands 46 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-1 -scf_nmax 1 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.1 -ks_solver genelpa -symmetry_prec 1e-5 \ No newline at end of file diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT b/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT deleted file mode 100644 index 83222fd70c..0000000000 --- a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -ecutwfc 10 -scf_thr 1e-04 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.4 -vdw_method d3_0 -vdw_abc 1 -suffix autotest -calculation scf -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -dft_functional pbe diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT b/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT deleted file mode 100644 index a0753cdbc6..0000000000 --- a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS - -ecutwfc 10 -scf_thr 1e-06 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.7 -vdw_method d3_bj -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -dft_functional pbe diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT b/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT deleted file mode 100644 index a66be66b03..0000000000 --- a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/INPUT +++ /dev/null @@ -1,22 +0,0 @@ -INPUT_PARAMETERS - -ecutwfc 10 -scf_thr 1e-06 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.7 -vdw_method d2 -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT b/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT deleted file mode 100644 index 62b007f191..0000000000 --- a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/INPUT +++ /dev/null @@ -1,23 +0,0 @@ -INPUT_PARAMETERS - -ecutwfc 10 -scf_thr 1e-06 -scf_nmax 400 -basis_type lcao -ks_solver scalapack_gvx -smearing_method gaussian -relax_nmax 1 -smearing_sigma 0.02 -mixing_type broyden -mixing_beta 0.7 -vdw_method d3_0 -fixed_axes c -force_thr_ev 0.005 -stress_thr 0.1 -suffix autotest -calculation cell-relax -cal_force 1 -cal_stress 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -dft_functional pbe diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT b/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT deleted file mode 100644 index bc546f2806..0000000000 --- a/tests/03_NAO_multik/53_NO_PK_URAMP/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -nbands 20 - -calculation scf -ecutwfc 10 -scf_thr 1.0e-6 -scf_nmax 500 -out_chg 0 - -smearing_method gaussian -smearing_sigma 0.01 - -cal_force 1 -cal_stress 1 - -mixing_type broyden -mixing_beta 0.2 -mixing_restart 5e-3 -mixing_dmr 1 -mixing_ndim 15 - -ks_solver genelpa -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 2 - -#Parameters of DFT+U -dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -uramping 2.5 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/54_NO_PK_PU/INPUT b/tests/03_NAO_multik/54_NO_PK_PU/INPUT deleted file mode 100644 index afcc106f98..0000000000 --- a/tests/03_NAO_multik/54_NO_PK_PU/INPUT +++ /dev/null @@ -1,43 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -nbands 28 - -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 50 -out_chg 0 - -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - -smearing_method gaussian -smearing_sigma 0.01 - -cal_force 1 -cal_stress 1 -#force_thr_ev 0.01 -#relax_method cg -#relax_bfgs_init 0.5 - -mixing_type broyden -mixing_beta 0.4 -mixing_restart 1e-3 -mixing_dmr 1 -#mixing_gg0 1.0 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 2 - -#Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT b/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT deleted file mode 100644 index a78d18ab6a..0000000000 --- a/tests/03_NAO_multik/55_NO_PK_PU_S1/INPUT +++ /dev/null @@ -1,43 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -nbands 25 - -calculation scf -ecutwfc 3 -scf_thr 1.0e-6 -scf_nmax 50 -out_chg 0 - -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - -smearing_method gaussian -smearing_sigma 0.01 - -cal_force 1 -cal_stress 1 -#force_thr_ev 0.01 -#relax_method cg -#relax_bfgs_init 0.5 - -mixing_type broyden -mixing_beta 0.4 -mixing_restart 1e-3 -mixing_dmr 1 -#mixing_gg0 1.0 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -symmetry 0 -nspin 1 - -#Parameters of DFT+U -dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT b/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT deleted file mode 100644 index 73ef70f948..0000000000 --- a/tests/03_NAO_multik/56_NO_PK_PU_SO/INPUT +++ /dev/null @@ -1,43 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -nbands 40 - -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 50 -out_chg 0 - -#init_chg file -#out_dos 1 -#dos_sigma 0.05 -#out_band 1 - -smearing_method gaussian -smearing_sigma 0.01 - -#force_thr_ev 0.01 -#relax_method cg -#relax_bfgs_init 0.5 - -mixing_type pulay -mixing_beta 0.3 -mixing_restart 1e-3 -mixing_dmr 1 -mixing_gg0 1.1 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -noncolin 1 -lspinorb 1 -cal_force 1 -cal_stress 1 - -#Parameter DFT+U -dft_plus_u 1 -orbital_corr 2 -hubbard_u 5.0 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/58_NO_MD_2O/INPUT b/tests/03_NAO_multik/58_NO_MD_2O/INPUT deleted file mode 100644 index 4fafba7b6a..0000000000 --- a/tests/03_NAO_multik/58_NO_MD_2O/INPUT +++ /dev/null @@ -1,33 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation md - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 - -basis_type lcao -md_nstep 3 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -smearing_method gaussian -smearing_sigma 0.002 -mixing_type broyden -mixing_beta 0.7 - -md_tfreq 0.1 -md_tfirst 10 -init_vel 1 - -chg_extrap second-order - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/INPUT b/tests/03_NAO_multik/59_NO_KP_initHR/INPUT deleted file mode 100644 index b146d03d7a..0000000000 --- a/tests/03_NAO_multik/59_NO_KP_initHR/INPUT +++ /dev/null @@ -1,30 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 0 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#out_mat_hs2 1 -init_chg hr -read_file_dir ./ diff --git a/tests/03_NAO_multik/60_NO_KP_OW/INPUT b/tests/03_NAO_multik/60_NO_KP_OW/INPUT deleted file mode 100644 index 88a9b77253..0000000000 --- a/tests/03_NAO_multik/60_NO_KP_OW/INPUT +++ /dev/null @@ -1,19 +0,0 @@ -INPUT_PARAMETERS - -calculation scf -basis_type lcao -out_wfc_lcao 1 - -symmetry 0 - -nbands 4 -latname sc -ecutwfc 25.0 -scf_thr 1e-10 - - -suffix autotest -stru_file STRU -kpoint_file KPT -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/61_NO_KP_sol/INPUT b/tests/03_NAO_multik/61_NO_KP_sol/INPUT deleted file mode 100644 index 05a2041623..0000000000 --- a/tests/03_NAO_multik/61_NO_KP_sol/INPUT +++ /dev/null @@ -1,21 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 2 -calculation scf -basis_type lcao -scf_thr 1e-7 - -#Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 - -#Parameters (Solvation Model) -imp_sol 1 -eb_k 80 -tau 0.000010798 -sigma_k 0.6 -nc_k 0.00037 diff --git a/tests/03_NAO_multik/61_NO_KP_sol/KPT b/tests/03_NAO_multik/61_NO_KP_sol/KPT deleted file mode 100644 index e769af7638..0000000000 --- a/tests/03_NAO_multik/61_NO_KP_sol/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 1 1 0 0 0 diff --git a/tests/03_NAO_multik/61_NO_KP_sol/result.ref b/tests/03_NAO_multik/61_NO_KP_sol/result.ref deleted file mode 100644 index 9d04017206..0000000000 --- a/tests/03_NAO_multik/61_NO_KP_sol/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -34.45527983735714 -etotperatomref -17.2276399187 -esolelref -2.7024050741 -esolcavref 0.0838094138 -totaltimeref 1.68 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/INPUT b/tests/03_NAO_multik/62_NO_KP_restart/INPUT deleted file mode 100644 index e2ce8d4a2f..0000000000 --- a/tests/03_NAO_multik/62_NO_KP_restart/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao -#kspacing 0.06 -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.01 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 - -pseudo_mesh 1 -pseudo_rcut 10.0 - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#restart_save 1 -restart_load 1 -read_file_dir ./ - -bx 2 -by 2 -bz 2 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 716126236a..c861b3dfe5 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,64 +1,63 @@ +scf_pp_upf1 +scf_pp_upf201 +scf_pp_sg15 +scf_pp_gth +scf_angle_spin4 +scf_u_spin1 +scf_u_spin2 +scf_u_spin4 +scf_u_ramp +scf_vdw3abc +scf_solvation +scf_eadd +scf_eadd_spin2 +scf_eminus +scf_eminus_spin2 +scf_bspline +scf_0atoms +scf_symm_prec +scf_smallg_spin1 +scf_smallg_spin2 scf_in_dmr_GaAs scf_in_dmr_Si -scf_out_chg_pot -scf_out_dmr_dmk +scf_in_restart +#scf_in_dmr_Si_spin2_hasbug +#scf_in_hr_hasbug +scf_out_dos_spin2 +scf_out_wf +scf_out_chg_pot1 scf_out_chg_tau +scf_out_pot3 +scf_out_dmr_dmk +scf_out_hsk +scf_out_hsr +scf_out_hsr_spin4 +scf_out_dh_t +scf_out_dos_spin4 +scf_out_mul +scf_out_mul_spin2 +scf_out_mul_spin4 +scf_out_mul_nupdw scf_out_elf -nscf_out_pot +scf_out_qo +nscf_out_dos +nscf_out_band_pband +nscf_out_pot1 +nscf_out_mul +nscf_out_hsr_tr_rr +relax_bfgs2 +relax_old_cg +relax_cell +relax_cell_vdw2 +relax_cell_vdw3 +relax_cell_vdw3bj +md_nvt +md_msst +md_out_wf md_out_syns -03_NO_KP_15_kpar -04_NO_KP_GTH -06_NO_KP_OU -07_NO_KP_UPF201 -08_NO_KP_bspline -09_NO_S1_smallg -10_NO_S2_smallg -11_NO_KP_AFM -12_NO_KP_FM_OD -13_NO_KP_NC -14_NO_KP_NC -15_NO_KP_OB -16_NO_KP_OD -17_NO_KP_OH -18_NO_KP_OH2 -19_NO_KP_OH_nscf -20_NO_KP_OHS_S4 -21_NO_KP_OS -22_NO_KP_OTdH -24_NO_KP_RE -25_NO_KP_CR -26_NO_KP_RE_MB -27_NO_KP_eadd -28_NO_KP_eminus -29_NO_KP_S2_eadd -30_NO_KP_S2_eminus -31_NO_KP_nupdown0 -32_NO_KP_wf -33_NO_KP_wf0 -34_NO_KP_pchg -35_NO_KP_pchg_k -36_NO_KP_MU -37_NO_KP_MU_nscf -38_NO_OP3 -41_NO_KP_MSST -42_NO_KP_MSST2 -43_NO_KP_NVT -44_NO_KP_MD_OW -45_NO_KP_QO -46_NO_0ATOM -47_NO_KP_SO_OD -48_NO_KP_symm -49_NO_KP_CR_VDW3ABC -50_NO_KP_CR_VDW3BJ -51_NO_KP_CR_VDW2 -52_NO_KP_CR_VDW3 -53_NO_PK_URAMP -54_NO_PK_PU -55_NO_PK_PU_S1 -56_NO_PK_PU_SO -58_NO_MD_2O -60_NO_KP_OW -61_NO_KP_sol -62_NO_KP_restart -#59_NO_KP_initHR (has bug) -#scf_in_dmr_Si_spin2_hasbug +md_chg_extra +get_wf +get_wf0 +get_pchg +get_pchg_k +get_s diff --git a/tests/03_NAO_multik/get_pchg/INPUT b/tests/03_NAO_multik/get_pchg/INPUT new file mode 100644 index 0000000000..97192979f5 --- /dev/null +++ b/tests/03_NAO_multik/get_pchg/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest + +calculation get_pchg +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../get_wf/ + +out_pchg 1 +#if_separate_k true + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/32_NO_KP_wf/KPT b/tests/03_NAO_multik/get_pchg/KPT similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/KPT rename to tests/03_NAO_multik/get_pchg/KPT diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/README b/tests/03_NAO_multik/get_pchg/README similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/README rename to tests/03_NAO_multik/get_pchg/README diff --git a/tests/03_NAO_multik/32_NO_KP_wf/STRU b/tests/03_NAO_multik/get_pchg/STRU similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/STRU rename to tests/03_NAO_multik/get_pchg/STRU diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/result.ref b/tests/03_NAO_multik/get_pchg/result.ref similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/result.ref rename to tests/03_NAO_multik/get_pchg/result.ref diff --git a/tests/03_NAO_multik/get_pchg_k/INPUT b/tests/03_NAO_multik/get_pchg_k/INPUT new file mode 100644 index 0000000000..c7c572b3cc --- /dev/null +++ b/tests/03_NAO_multik/get_pchg_k/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest + +calculation get_pchg +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../get_wf/ + +out_pchg 1 +if_separate_k true + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/KPT b/tests/03_NAO_multik/get_pchg_k/KPT similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/KPT rename to tests/03_NAO_multik/get_pchg_k/KPT diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/README b/tests/03_NAO_multik/get_pchg_k/README similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/README rename to tests/03_NAO_multik/get_pchg_k/README diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/STRU b/tests/03_NAO_multik/get_pchg_k/STRU similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/STRU rename to tests/03_NAO_multik/get_pchg_k/STRU diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref b/tests/03_NAO_multik/get_pchg_k/result.ref similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/result.ref rename to tests/03_NAO_multik/get_pchg_k/result.ref diff --git a/tests/03_NAO_multik/get_s/INPUT b/tests/03_NAO_multik/get_s/INPUT new file mode 100644 index 0000000000..1a5db6608b --- /dev/null +++ b/tests/03_NAO_multik/get_s/INPUT @@ -0,0 +1,11 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +#ecutwfc 100 +smearing_method fixed +ecutwfc 10 +scf_thr 1e-6 +basis_type lcao +calculation get_s +out_mat_ds 1 diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/KPT b/tests/03_NAO_multik/get_s/KPT similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/KPT rename to tests/03_NAO_multik/get_s/KPT diff --git a/tests/03_NAO_multik/21_NO_KP_OS/STRU b/tests/03_NAO_multik/get_s/STRU similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/STRU rename to tests/03_NAO_multik/get_s/STRU diff --git a/tests/03_NAO_multik/21_NO_KP_OS/dsrxs1.csr.ref b/tests/03_NAO_multik/get_s/dsrxs1.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/dsrxs1.csr.ref rename to tests/03_NAO_multik/get_s/dsrxs1.csr.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/dsrys1.csr.ref b/tests/03_NAO_multik/get_s/dsrys1.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/dsrys1.csr.ref rename to tests/03_NAO_multik/get_s/dsrys1.csr.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/dsrzs1.csr.ref b/tests/03_NAO_multik/get_s/dsrzs1.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/dsrzs1.csr.ref rename to tests/03_NAO_multik/get_s/dsrzs1.csr.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/result.ref b/tests/03_NAO_multik/get_s/result.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/result.ref rename to tests/03_NAO_multik/get_s/result.ref diff --git a/tests/03_NAO_multik/21_NO_KP_OS/sr_nao.csr.ref b/tests/03_NAO_multik/get_s/sr_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/sr_nao.csr.ref rename to tests/03_NAO_multik/get_s/sr_nao.csr.ref diff --git a/tests/03_NAO_multik/get_wf/INPUT b/tests/03_NAO_multik/get_wf/INPUT new file mode 100644 index 0000000000..dd1632b152 --- /dev/null +++ b/tests/03_NAO_multik/get_wf/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest + +calculation get_wf +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ./ + +out_wfc_norm 1 +out_wfc_re_im 1 + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/KPT b/tests/03_NAO_multik/get_wf/KPT similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/KPT rename to tests/03_NAO_multik/get_wf/KPT diff --git a/tests/03_NAO_multik/32_NO_KP_wf/README b/tests/03_NAO_multik/get_wf/README similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/README rename to tests/03_NAO_multik/get_wf/README diff --git a/tests/03_NAO_multik/34_NO_KP_pchg/STRU b/tests/03_NAO_multik/get_wf/STRU similarity index 100% rename from tests/03_NAO_multik/34_NO_KP_pchg/STRU rename to tests/03_NAO_multik/get_wf/STRU diff --git a/tests/03_NAO_multik/32_NO_KP_wf/result.ref b/tests/03_NAO_multik/get_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/result.ref rename to tests/03_NAO_multik/get_wf/result.ref diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk1s1_nao.txt b/tests/03_NAO_multik/get_wf/wfk1s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk1s1_nao.txt rename to tests/03_NAO_multik/get_wf/wfk1s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk1s2_nao.txt b/tests/03_NAO_multik/get_wf/wfk1s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk1s2_nao.txt rename to tests/03_NAO_multik/get_wf/wfk1s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk2s1_nao.txt b/tests/03_NAO_multik/get_wf/wfk2s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk2s1_nao.txt rename to tests/03_NAO_multik/get_wf/wfk2s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk2s2_nao.txt b/tests/03_NAO_multik/get_wf/wfk2s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk2s2_nao.txt rename to tests/03_NAO_multik/get_wf/wfk2s2_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk3s1_nao.txt b/tests/03_NAO_multik/get_wf/wfk3s1_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk3s1_nao.txt rename to tests/03_NAO_multik/get_wf/wfk3s1_nao.txt diff --git a/tests/03_NAO_multik/32_NO_KP_wf/wfk3s2_nao.txt b/tests/03_NAO_multik/get_wf/wfk3s2_nao.txt similarity index 100% rename from tests/03_NAO_multik/32_NO_KP_wf/wfk3s2_nao.txt rename to tests/03_NAO_multik/get_wf/wfk3s2_nao.txt diff --git a/tests/03_NAO_multik/get_wf0/INPUT b/tests/03_NAO_multik/get_wf0/INPUT new file mode 100644 index 0000000000..8e5a3867c1 --- /dev/null +++ b/tests/03_NAO_multik/get_wf0/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +suffix autotest + +calculation get_wf +symmetry -1 +nbands 2 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +ecutwfc 25.0 +basis_type lcao +scf_thr 1e-10 +read_file_dir ../get_wf/ + +out_wfc_norm 1 +out_wfc_re_im 1 + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/KPT b/tests/03_NAO_multik/get_wf0/KPT similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/KPT rename to tests/03_NAO_multik/get_wf0/KPT diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/README b/tests/03_NAO_multik/get_wf0/README similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/README rename to tests/03_NAO_multik/get_wf0/README diff --git a/tests/03_NAO_multik/35_NO_KP_pchg_k/STRU b/tests/03_NAO_multik/get_wf0/STRU similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_pchg_k/STRU rename to tests/03_NAO_multik/get_wf0/STRU diff --git a/tests/03_NAO_multik/33_NO_KP_wf0/result.ref b/tests/03_NAO_multik/get_wf0/result.ref similarity index 100% rename from tests/03_NAO_multik/33_NO_KP_wf0/result.ref rename to tests/03_NAO_multik/get_wf0/result.ref diff --git a/tests/03_NAO_multik/md_chg_extra/INPUT b/tests/03_NAO_multik/md_chg_extra/INPUT new file mode 100644 index 0000000000..de47d9597c --- /dev/null +++ b/tests/03_NAO_multik/md_chg_extra/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest + +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 + +basis_type lcao +md_nstep 3 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +smearing_method gaussian +smearing_sigma 0.002 +mixing_type broyden +mixing_beta 0.7 + +md_tfreq 0.1 +md_tfirst 10 +init_vel 1 + +chg_extrap second-order + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/KPT b/tests/03_NAO_multik/md_chg_extra/KPT similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/KPT rename to tests/03_NAO_multik/md_chg_extra/KPT diff --git a/tests/03_NAO_multik/58_NO_MD_2O/README b/tests/03_NAO_multik/md_chg_extra/README similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/README rename to tests/03_NAO_multik/md_chg_extra/README diff --git a/tests/03_NAO_multik/58_NO_MD_2O/STRU b/tests/03_NAO_multik/md_chg_extra/STRU similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/STRU rename to tests/03_NAO_multik/md_chg_extra/STRU diff --git a/tests/03_NAO_multik/58_NO_MD_2O/result.ref b/tests/03_NAO_multik/md_chg_extra/result.ref similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/result.ref rename to tests/03_NAO_multik/md_chg_extra/result.ref diff --git a/tests/03_NAO_multik/md_msst/INPUT b/tests/03_NAO_multik/md_msst/INPUT new file mode 100644 index 0000000000..ac8d0f9827 --- /dev/null +++ b/tests/03_NAO_multik/md_msst/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation md +read_file_dir ./ + +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 + +basis_type lcao +md_nstep 2 + +cal_stress 1 +cal_force 1 + +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 +smearing_method gauss +smearing_sigma 0.001 + +md_type msst +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 + +msst_qmass 1 +msst_vel 10 diff --git a/tests/03_NAO_multik/21_NO_KP_OS/KPT b/tests/03_NAO_multik/md_msst/KPT similarity index 100% rename from tests/03_NAO_multik/21_NO_KP_OS/KPT rename to tests/03_NAO_multik/md_msst/KPT diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/README b/tests/03_NAO_multik/md_msst/README similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/README rename to tests/03_NAO_multik/md_msst/README diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/STRU b/tests/03_NAO_multik/md_msst/STRU similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/STRU rename to tests/03_NAO_multik/md_msst/STRU diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/result.ref b/tests/03_NAO_multik/md_msst/result.ref similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/result.ref rename to tests/03_NAO_multik/md_msst/result.ref diff --git a/tests/03_NAO_multik/md_nvt/INPUT b/tests/03_NAO_multik/md_nvt/INPUT new file mode 100644 index 0000000000..8847fb3634 --- /dev/null +++ b/tests/03_NAO_multik/md_nvt/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation md +read_file_dir ./ + +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 + +basis_type lcao +md_nstep 2 + +cal_stress 1 +cal_force 1 + +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 + +md_tchain 4 +md_type nvt +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/KPT b/tests/03_NAO_multik/md_nvt/KPT similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/KPT rename to tests/03_NAO_multik/md_nvt/KPT diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/README b/tests/03_NAO_multik/md_nvt/README similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/README rename to tests/03_NAO_multik/md_nvt/README diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/STRU b/tests/03_NAO_multik/md_nvt/STRU similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/STRU rename to tests/03_NAO_multik/md_nvt/STRU diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/result.ref b/tests/03_NAO_multik/md_nvt/result.ref similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/result.ref rename to tests/03_NAO_multik/md_nvt/result.ref diff --git a/tests/03_NAO_multik/md_out_syns/INPUT b/tests/03_NAO_multik/md_out_syns/INPUT index 5a54d9e025..17687090fa 100644 --- a/tests/03_NAO_multik/md_out_syns/INPUT +++ b/tests/03_NAO_multik/md_out_syns/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest - -nbands 8 -calculation md +INPUT_PARAMETERS +#Parameters (General) +suffix autotest + +nbands 8 +calculation md #Parameters (Accuracy) -ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +ecutwfc 10 +scf_nmax 50 +scf_thr 1.0e-6 -basis_type lcao -md_nstep 2 +basis_type lcao +md_nstep 2 -cal_stress 1 -cal_force 1 +cal_stress 1 +cal_force 1 -smearing_method gaussian -smearing_sigma 0.002 -mixing_type broyden -mixing_beta 0.7 +smearing_method gaussian +smearing_sigma 0.002 +mixing_type broyden +mixing_beta 0.7 -md_tfirst 10 -md_tfreq 0.1 -init_vel 1 -cal_syns 1 +md_tfirst 10 +md_tfreq 0.1 +init_vel 1 +cal_syns 1 -chg_extrap first-order +chg_extrap first-order -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/md_out_wf/INPUT b/tests/03_NAO_multik/md_out_wf/INPUT new file mode 100644 index 0000000000..8e3c398858 --- /dev/null +++ b/tests/03_NAO_multik/md_out_wf/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS + +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation md +read_file_dir ./ + +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 20 +scf_thr 1e-7 + +basis_type lcao +md_nstep 3 + +cal_stress 1 +cal_force 1 + +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 + +out_wfc_lcao 1 +out_freq_ion 2 +out_app_flag 0 + +md_type nve +md_tfirst 10 +md_dt 1 +md_restart 0 +init_vel 1 diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/KPT b/tests/03_NAO_multik/md_out_wf/KPT similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/KPT rename to tests/03_NAO_multik/md_out_wf/KPT diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/STRU b/tests/03_NAO_multik/md_out_wf/STRU similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/STRU rename to tests/03_NAO_multik/md_out_wf/STRU diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/result.ref b/tests/03_NAO_multik/md_out_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/result.ref rename to tests/03_NAO_multik/md_out_wf/result.ref diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/wfk1g3_nao_mod.txt.ref b/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/wfk1g3_nao_mod.txt.ref rename to tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref diff --git a/tests/03_NAO_multik/nscf_out_band_pband/INPUT b/tests/03_NAO_multik/nscf_out_band_pband/INPUT new file mode 100644 index 0000000000..8abc5597e4 --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_band_pband/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 + +#out_chg 1 +init_chg file +out_band 1 +out_proj_band 1 + +#Parameters (3.Basis) +basis_type lcao + +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/15_NO_KP_OB/KPT b/tests/03_NAO_multik/nscf_out_band_pband/KPT similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/KPT rename to tests/03_NAO_multik/nscf_out_band_pband/KPT diff --git a/tests/03_NAO_multik/15_NO_KP_OB/README b/tests/03_NAO_multik/nscf_out_band_pband/README similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/README rename to tests/03_NAO_multik/nscf_out_band_pband/README diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/STRU b/tests/03_NAO_multik/nscf_out_band_pband/STRU similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/STRU rename to tests/03_NAO_multik/nscf_out_band_pband/STRU diff --git a/tests/03_NAO_multik/15_NO_KP_OB/band.txt.ref b/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/band.txt.ref rename to tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref diff --git a/tests/03_NAO_multik/15_NO_KP_OB/chg.cube b/tests/03_NAO_multik/nscf_out_band_pband/chg.cube similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/chg.cube rename to tests/03_NAO_multik/nscf_out_band_pband/chg.cube diff --git a/tests/03_NAO_multik/15_NO_KP_OB/refOrbital b/tests/03_NAO_multik/nscf_out_band_pband/refOrbital similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/refOrbital rename to tests/03_NAO_multik/nscf_out_band_pband/refOrbital diff --git a/tests/03_NAO_multik/15_NO_KP_OB/result.ref b/tests/03_NAO_multik/nscf_out_band_pband/result.ref similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/result.ref rename to tests/03_NAO_multik/nscf_out_band_pband/result.ref diff --git a/tests/03_NAO_multik/nscf_out_dos/INPUT b/tests/03_NAO_multik/nscf_out_dos/INPUT new file mode 100644 index 0000000000..67c7a598d7 --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_dos/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 + +init_chg file +out_dos 1 +pw_diag_thr 0.00001 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 + +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/16_NO_KP_OD/KPT b/tests/03_NAO_multik/nscf_out_dos/KPT similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/KPT rename to tests/03_NAO_multik/nscf_out_dos/KPT diff --git a/tests/03_NAO_multik/16_NO_KP_OD/README b/tests/03_NAO_multik/nscf_out_dos/README similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/README rename to tests/03_NAO_multik/nscf_out_dos/README diff --git a/tests/03_NAO_multik/15_NO_KP_OB/STRU b/tests/03_NAO_multik/nscf_out_dos/STRU similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/STRU rename to tests/03_NAO_multik/nscf_out_dos/STRU diff --git a/tests/03_NAO_multik/16_NO_KP_OD/chg.cube b/tests/03_NAO_multik/nscf_out_dos/chg.cube similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/chg.cube rename to tests/03_NAO_multik/nscf_out_dos/chg.cube diff --git a/tests/03_NAO_multik/16_NO_KP_OD/result.ref b/tests/03_NAO_multik/nscf_out_dos/result.ref similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/result.ref rename to tests/03_NAO_multik/nscf_out_dos/result.ref diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT new file mode 100644 index 0000000000..b7fa8176fd --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 + +#out_chg 1 +init_chg file +out_mat_hs2 1 +out_mat_r 1 +out_mat_t 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 + +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/KPT b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/KPT rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/README b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/README similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/README rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/README diff --git a/tests/03_NAO_multik/16_NO_KP_OD/STRU b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/STRU rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/chg.cube b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/chg.cube rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/result.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/result.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/rr.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/rr.csr.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/srs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/srs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/srs1_nao.csr.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/srs1_nao.csr.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/trs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/trs1_nao.csr.ref rename to tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref diff --git a/tests/03_NAO_multik/nscf_out_mul/INPUT b/tests/03_NAO_multik/nscf_out_mul/INPUT new file mode 100644 index 0000000000..b14291f2bc --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_mul/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest + +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +scf_thr 1e-10 + +calculation nscf +out_mul 1 +read_file_dir . diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/KPT b/tests/03_NAO_multik/nscf_out_mul/KPT similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/KPT rename to tests/03_NAO_multik/nscf_out_mul/KPT diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/README b/tests/03_NAO_multik/nscf_out_mul/README similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/README rename to tests/03_NAO_multik/nscf_out_mul/README diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/STRU b/tests/03_NAO_multik/nscf_out_mul/STRU similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/STRU rename to tests/03_NAO_multik/nscf_out_mul/STRU diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/chg.cube b/tests/03_NAO_multik/nscf_out_mul/chg.cube similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/chg.cube rename to tests/03_NAO_multik/nscf_out_mul/chg.cube diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref b/tests/03_NAO_multik/nscf_out_mul/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref rename to tests/03_NAO_multik/nscf_out_mul/mulliken.txt.ref diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/result.ref b/tests/03_NAO_multik/nscf_out_mul/result.ref similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/result.ref rename to tests/03_NAO_multik/nscf_out_mul/result.ref diff --git a/tests/03_NAO_multik/nscf_out_pot/INPUT b/tests/03_NAO_multik/nscf_out_pot/INPUT deleted file mode 100644 index ac963c35b5..0000000000 --- a/tests/03_NAO_multik/nscf_out_pot/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation nscf - -nbands 6 -symmetry 1 -out_pot 1 5 - -#Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 - -read_file_dir ./ -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/nscf_out_pot1/INPUT b/tests/03_NAO_multik/nscf_out_pot1/INPUT new file mode 100644 index 0000000000..ef6e916a6b --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_pot1/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation nscf + +nbands 6 +symmetry 1 +out_pot 1 5 + +#Parameters (2.Iteration) +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 + +read_file_dir ./ +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/KPT b/tests/03_NAO_multik/nscf_out_pot1/KPT similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/KPT rename to tests/03_NAO_multik/nscf_out_pot1/KPT diff --git a/tests/03_NAO_multik/nscf_out_pot/README b/tests/03_NAO_multik/nscf_out_pot1/README similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/README rename to tests/03_NAO_multik/nscf_out_pot1/README diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/STRU b/tests/03_NAO_multik/nscf_out_pot1/STRU similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/STRU rename to tests/03_NAO_multik/nscf_out_pot1/STRU diff --git a/tests/03_NAO_multik/nscf_out_pot/chg.cube b/tests/03_NAO_multik/nscf_out_pot1/chg.cube similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/chg.cube rename to tests/03_NAO_multik/nscf_out_pot1/chg.cube diff --git a/tests/03_NAO_multik/nscf_out_pot/pot.cube.ref b/tests/03_NAO_multik/nscf_out_pot1/pot.cube.ref similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/pot.cube.ref rename to tests/03_NAO_multik/nscf_out_pot1/pot.cube.ref diff --git a/tests/03_NAO_multik/nscf_out_pot/result.ref b/tests/03_NAO_multik/nscf_out_pot1/result.ref similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/result.ref rename to tests/03_NAO_multik/nscf_out_pot1/result.ref diff --git a/tests/03_NAO_multik/relax_bfgs2/INPUT b/tests/03_NAO_multik/relax_bfgs2/INPUT new file mode 100644 index 0000000000..525180360d --- /dev/null +++ b/tests/03_NAO_multik/relax_bfgs2/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Relaxation) +relax_nmax 2 +cal_force 1 +force_thr_ev 0.01 +relax_method bfgs 2 + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (6.Mixing) +mixing_type broyden +mixing_beta 0.5 + +relax_new 0 diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/KPT b/tests/03_NAO_multik/relax_bfgs2/KPT similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/KPT rename to tests/03_NAO_multik/relax_bfgs2/KPT diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/README b/tests/03_NAO_multik/relax_bfgs2/README similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/README rename to tests/03_NAO_multik/relax_bfgs2/README diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/STRU b/tests/03_NAO_multik/relax_bfgs2/STRU similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/STRU rename to tests/03_NAO_multik/relax_bfgs2/STRU diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/result.ref b/tests/03_NAO_multik/relax_bfgs2/result.ref similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/result.ref rename to tests/03_NAO_multik/relax_bfgs2/result.ref diff --git a/tests/03_NAO_multik/relax_cell/INPUT b/tests/03_NAO_multik/relax_cell/INPUT new file mode 100644 index 0000000000..8597ed2934 --- /dev/null +++ b/tests/03_NAO_multik/relax_cell/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation cell-relax +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 20 + +basis_type lcao +relax_nmax 2 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 + +relax_new 0 diff --git a/tests/03_NAO_multik/06_NO_KP_OU/KPT b/tests/03_NAO_multik/relax_cell/KPT similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/KPT rename to tests/03_NAO_multik/relax_cell/KPT diff --git a/tests/03_NAO_multik/25_NO_KP_CR/README b/tests/03_NAO_multik/relax_cell/README similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/README rename to tests/03_NAO_multik/relax_cell/README diff --git a/tests/03_NAO_multik/25_NO_KP_CR/STRU b/tests/03_NAO_multik/relax_cell/STRU similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/STRU rename to tests/03_NAO_multik/relax_cell/STRU diff --git a/tests/03_NAO_multik/25_NO_KP_CR/result.ref b/tests/03_NAO_multik/relax_cell/result.ref similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/result.ref rename to tests/03_NAO_multik/relax_cell/result.ref diff --git a/tests/03_NAO_multik/relax_cell_vdw2/INPUT b/tests/03_NAO_multik/relax_cell_vdw2/INPUT new file mode 100644 index 0000000000..79e889771e --- /dev/null +++ b/tests/03_NAO_multik/relax_cell_vdw2/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS + +ecutwfc 10 +scf_thr 1e-06 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.7 +vdw_method d2 +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/KPT b/tests/03_NAO_multik/relax_cell_vdw2/KPT similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/KPT rename to tests/03_NAO_multik/relax_cell_vdw2/KPT diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/README b/tests/03_NAO_multik/relax_cell_vdw2/README similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/README rename to tests/03_NAO_multik/relax_cell_vdw2/README diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/STRU b/tests/03_NAO_multik/relax_cell_vdw2/STRU similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/STRU rename to tests/03_NAO_multik/relax_cell_vdw2/STRU diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/result.ref b/tests/03_NAO_multik/relax_cell_vdw2/result.ref similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/result.ref rename to tests/03_NAO_multik/relax_cell_vdw2/result.ref diff --git a/tests/03_NAO_multik/relax_cell_vdw3/INPUT b/tests/03_NAO_multik/relax_cell_vdw3/INPUT new file mode 100644 index 0000000000..04075233e0 --- /dev/null +++ b/tests/03_NAO_multik/relax_cell_vdw3/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS + +ecutwfc 10 +scf_thr 1e-06 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.7 +vdw_method d3_0 +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +dft_functional pbe diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/KPT b/tests/03_NAO_multik/relax_cell_vdw3/KPT similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/KPT rename to tests/03_NAO_multik/relax_cell_vdw3/KPT diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/README b/tests/03_NAO_multik/relax_cell_vdw3/README similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/README rename to tests/03_NAO_multik/relax_cell_vdw3/README diff --git a/tests/03_NAO_multik/51_NO_KP_CR_VDW2/STRU b/tests/03_NAO_multik/relax_cell_vdw3/STRU similarity index 100% rename from tests/03_NAO_multik/51_NO_KP_CR_VDW2/STRU rename to tests/03_NAO_multik/relax_cell_vdw3/STRU diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/result.ref b/tests/03_NAO_multik/relax_cell_vdw3/result.ref similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/result.ref rename to tests/03_NAO_multik/relax_cell_vdw3/result.ref diff --git a/tests/03_NAO_multik/relax_cell_vdw3bj/INPUT b/tests/03_NAO_multik/relax_cell_vdw3bj/INPUT new file mode 100644 index 0000000000..e206a5f756 --- /dev/null +++ b/tests/03_NAO_multik/relax_cell_vdw3bj/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS + +ecutwfc 10 +scf_thr 1e-06 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.7 +vdw_method d3_bj +fixed_axes c +force_thr_ev 0.005 +stress_thr 0.1 +suffix autotest +calculation cell-relax +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +dft_functional pbe diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/KPT b/tests/03_NAO_multik/relax_cell_vdw3bj/KPT similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/KPT rename to tests/03_NAO_multik/relax_cell_vdw3bj/KPT diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/README b/tests/03_NAO_multik/relax_cell_vdw3bj/README similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/README rename to tests/03_NAO_multik/relax_cell_vdw3bj/README diff --git a/tests/03_NAO_multik/52_NO_KP_CR_VDW3/STRU b/tests/03_NAO_multik/relax_cell_vdw3bj/STRU similarity index 100% rename from tests/03_NAO_multik/52_NO_KP_CR_VDW3/STRU rename to tests/03_NAO_multik/relax_cell_vdw3bj/STRU diff --git a/tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/result.ref b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref similarity index 100% rename from tests/03_NAO_multik/50_NO_KP_CR_VDW3BJ/result.ref rename to tests/03_NAO_multik/relax_cell_vdw3bj/result.ref diff --git a/tests/03_NAO_multik/relax_old_cg/INPUT b/tests/03_NAO_multik/relax_old_cg/INPUT new file mode 100644 index 0000000000..027cdbab2a --- /dev/null +++ b/tests/03_NAO_multik/relax_old_cg/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 8 +calculation relax +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 20 + +basis_type lcao +relax_nmax 2 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.7 + +relax_new 0 diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/KPT b/tests/03_NAO_multik/relax_old_cg/KPT similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/KPT rename to tests/03_NAO_multik/relax_old_cg/KPT diff --git a/tests/03_NAO_multik/24_NO_KP_RE/README b/tests/03_NAO_multik/relax_old_cg/README similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/README rename to tests/03_NAO_multik/relax_old_cg/README diff --git a/tests/03_NAO_multik/24_NO_KP_RE/STRU b/tests/03_NAO_multik/relax_old_cg/STRU similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/STRU rename to tests/03_NAO_multik/relax_old_cg/STRU diff --git a/tests/03_NAO_multik/24_NO_KP_RE/result.ref b/tests/03_NAO_multik/relax_old_cg/result.ref similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/result.ref rename to tests/03_NAO_multik/relax_old_cg/result.ref diff --git a/tests/03_NAO_multik/scf_0atoms/INPUT b/tests/03_NAO_multik/scf_0atoms/INPUT new file mode 100644 index 0000000000..26f066737f --- /dev/null +++ b/tests/03_NAO_multik/scf_0atoms/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB/ +orbital_dir ../../PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.0002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 diff --git a/tests/03_NAO_multik/17_NO_KP_OH/KPT b/tests/03_NAO_multik/scf_0atoms/KPT similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/KPT rename to tests/03_NAO_multik/scf_0atoms/KPT diff --git a/tests/03_NAO_multik/46_NO_0ATOM/README b/tests/03_NAO_multik/scf_0atoms/README similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/README rename to tests/03_NAO_multik/scf_0atoms/README diff --git a/tests/03_NAO_multik/46_NO_0ATOM/STRU b/tests/03_NAO_multik/scf_0atoms/STRU similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/STRU rename to tests/03_NAO_multik/scf_0atoms/STRU diff --git a/tests/03_NAO_multik/46_NO_0ATOM/result.ref b/tests/03_NAO_multik/scf_0atoms/result.ref similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/result.ref rename to tests/03_NAO_multik/scf_0atoms/result.ref diff --git a/tests/03_NAO_multik/scf_angle_spin4/INPUT b/tests/03_NAO_multik/scf_angle_spin4/INPUT new file mode 100644 index 0000000000..2bc14e6240 --- /dev/null +++ b/tests/03_NAO_multik/scf_angle_spin4/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 15 +scf_thr 1e-7 +scf_nmax 50 + +noncolin 1 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_ndim 15 +mixing_gg0 1.0 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/KPT b/tests/03_NAO_multik/scf_angle_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/KPT rename to tests/03_NAO_multik/scf_angle_spin4/KPT diff --git a/tests/03_NAO_multik/13_NO_KP_NC/README b/tests/03_NAO_multik/scf_angle_spin4/README similarity index 100% rename from tests/03_NAO_multik/13_NO_KP_NC/README rename to tests/03_NAO_multik/scf_angle_spin4/README diff --git a/tests/03_NAO_multik/13_NO_KP_NC/STRU b/tests/03_NAO_multik/scf_angle_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/13_NO_KP_NC/STRU rename to tests/03_NAO_multik/scf_angle_spin4/STRU diff --git a/tests/03_NAO_multik/scf_angle_spin4/result.ref b/tests/03_NAO_multik/scf_angle_spin4/result.ref new file mode 100644 index 0000000000..1a6409ad03 --- /dev/null +++ b/tests/03_NAO_multik/scf_angle_spin4/result.ref @@ -0,0 +1,5 @@ +etotref -6267.4651888505040915 +etotperatomref -3133.7325944253 +totalforceref 0.000000 +totalstressref 3912.920415 +totaltimeref 1.24 diff --git a/tests/03_NAO_multik/scf_bspline/INPUT b/tests/03_NAO_multik/scf_bspline/INPUT new file mode 100644 index 0000000000..0c431bbb4d --- /dev/null +++ b/tests/03_NAO_multik/scf_bspline/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +calculation scf +symmetry 1 + +#Parameters (3.PW) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 100 + +#Parameters (LCAO) +basis_type lcao +smearing_method gaussian +smearing_sigma 0.02 + +cal_force 1 +#test_force 1 +cal_stress 1 +#test_stress 1 + +mixing_type broyden +mixing_beta 0.4 +nbspline 10 diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/KPT b/tests/03_NAO_multik/scf_bspline/KPT similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/KPT rename to tests/03_NAO_multik/scf_bspline/KPT diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/README b/tests/03_NAO_multik/scf_bspline/README similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/README rename to tests/03_NAO_multik/scf_bspline/README diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/STRU b/tests/03_NAO_multik/scf_bspline/STRU similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/STRU rename to tests/03_NAO_multik/scf_bspline/STRU diff --git a/tests/03_NAO_multik/08_NO_KP_bspline/result.ref b/tests/03_NAO_multik/scf_bspline/result.ref similarity index 100% rename from tests/03_NAO_multik/08_NO_KP_bspline/result.ref rename to tests/03_NAO_multik/scf_bspline/result.ref diff --git a/tests/03_NAO_multik/scf_eadd/INPUT b/tests/03_NAO_multik/scf_eadd/INPUT new file mode 100644 index 0000000000..c5d4c9dc39 --- /dev/null +++ b/tests/03_NAO_multik/scf_eadd/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 9 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/KPT b/tests/03_NAO_multik/scf_eadd/KPT similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/KPT rename to tests/03_NAO_multik/scf_eadd/KPT diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/README b/tests/03_NAO_multik/scf_eadd/README similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/README rename to tests/03_NAO_multik/scf_eadd/README diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/STRU b/tests/03_NAO_multik/scf_eadd/STRU similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/STRU rename to tests/03_NAO_multik/scf_eadd/STRU diff --git a/tests/03_NAO_multik/27_NO_KP_eadd/result.ref b/tests/03_NAO_multik/scf_eadd/result.ref similarity index 100% rename from tests/03_NAO_multik/27_NO_KP_eadd/result.ref rename to tests/03_NAO_multik/scf_eadd/result.ref diff --git a/tests/03_NAO_multik/scf_eadd_spin2/INPUT b/tests/03_NAO_multik/scf_eadd_spin2/INPUT new file mode 100644 index 0000000000..704eee24f9 --- /dev/null +++ b/tests/03_NAO_multik/scf_eadd_spin2/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nspin 2 +nelec 9 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +nupdown 1.0 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/KPT b/tests/03_NAO_multik/scf_eadd_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/KPT rename to tests/03_NAO_multik/scf_eadd_spin2/KPT diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/README b/tests/03_NAO_multik/scf_eadd_spin2/README similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/README rename to tests/03_NAO_multik/scf_eadd_spin2/README diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/STRU b/tests/03_NAO_multik/scf_eadd_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/STRU rename to tests/03_NAO_multik/scf_eadd_spin2/STRU diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/result.ref b/tests/03_NAO_multik/scf_eadd_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/result.ref rename to tests/03_NAO_multik/scf_eadd_spin2/result.ref diff --git a/tests/03_NAO_multik/scf_eminus/INPUT b/tests/03_NAO_multik/scf_eminus/INPUT new file mode 100644 index 0000000000..9fc462205a --- /dev/null +++ b/tests/03_NAO_multik/scf_eminus/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/29_NO_KP_S2_eadd/KPT b/tests/03_NAO_multik/scf_eminus/KPT similarity index 100% rename from tests/03_NAO_multik/29_NO_KP_S2_eadd/KPT rename to tests/03_NAO_multik/scf_eminus/KPT diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/README b/tests/03_NAO_multik/scf_eminus/README similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/README rename to tests/03_NAO_multik/scf_eminus/README diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/STRU b/tests/03_NAO_multik/scf_eminus/STRU similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/STRU rename to tests/03_NAO_multik/scf_eminus/STRU diff --git a/tests/03_NAO_multik/28_NO_KP_eminus/result.ref b/tests/03_NAO_multik/scf_eminus/result.ref similarity index 100% rename from tests/03_NAO_multik/28_NO_KP_eminus/result.ref rename to tests/03_NAO_multik/scf_eminus/result.ref diff --git a/tests/03_NAO_multik/scf_eminus_spin2/INPUT b/tests/03_NAO_multik/scf_eminus_spin2/INPUT new file mode 100644 index 0000000000..984d578b03 --- /dev/null +++ b/tests/03_NAO_multik/scf_eminus_spin2/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nelec 10 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/KPT b/tests/03_NAO_multik/scf_eminus_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/KPT rename to tests/03_NAO_multik/scf_eminus_spin2/KPT diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/README b/tests/03_NAO_multik/scf_eminus_spin2/README similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/README rename to tests/03_NAO_multik/scf_eminus_spin2/README diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/STRU b/tests/03_NAO_multik/scf_eminus_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/STRU rename to tests/03_NAO_multik/scf_eminus_spin2/STRU diff --git a/tests/03_NAO_multik/30_NO_KP_S2_eminus/result.ref b/tests/03_NAO_multik/scf_eminus_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/30_NO_KP_S2_eminus/result.ref rename to tests/03_NAO_multik/scf_eminus_spin2/result.ref diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT index 5f788535a8..463bbc4854 100644 --- a/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -gamma_only 0 +gamma_only 0 -calculation scf -symmetry 0 +calculation scf +symmetry 0 -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (LCAO) -basis_type lcao -ks_solver scalapack_gvx +basis_type lcao +ks_solver scalapack_gvx #out_dmr 1 -init_chg dm -read_file_dir ./ +init_chg dm +read_file_dir ./ -cal_force 1 -cal_stress 1 -force_thr_ev 0.001 +cal_force 1 +cal_stress 1 +force_thr_ev 0.001 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT index f223b220aa..25cec19623 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -init_chg dm +smearing_method gauss +smearing_sigma 0.002 +init_chg dm #out_dmr 1 -read_file_dir ./ +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT index 65f167785e..501b46fabb 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT +++ b/tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 -nspin 2 -init_chg dm +smearing_method gauss +smearing_sigma 0.002 +nspin 2 +init_chg dm #out_dmr 1 -read_file_dir ./ +read_file_dir ./ #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_in_hr_hasbug/INPUT b/tests/03_NAO_multik/scf_in_hr_hasbug/INPUT new file mode 100644 index 0000000000..87f70d417a --- /dev/null +++ b/tests/03_NAO_multik/scf_in_hr_hasbug/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#out_mat_hs2 1 +init_chg hr +read_file_dir ./ diff --git a/tests/03_NAO_multik/24_NO_KP_RE/KPT b/tests/03_NAO_multik/scf_in_hr_hasbug/KPT similarity index 100% rename from tests/03_NAO_multik/24_NO_KP_RE/KPT rename to tests/03_NAO_multik/scf_in_hr_hasbug/KPT diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/README b/tests/03_NAO_multik/scf_in_hr_hasbug/README similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/README rename to tests/03_NAO_multik/scf_in_hr_hasbug/README diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/STRU b/tests/03_NAO_multik/scf_in_hr_hasbug/STRU similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/STRU rename to tests/03_NAO_multik/scf_in_hr_hasbug/STRU diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr b/tests/03_NAO_multik/scf_in_hr_hasbug/hrs1_nao.csr similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/hrs1_nao.csr rename to tests/03_NAO_multik/scf_in_hr_hasbug/hrs1_nao.csr diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/result.ref b/tests/03_NAO_multik/scf_in_hr_hasbug/result.ref similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/result.ref rename to tests/03_NAO_multik/scf_in_hr_hasbug/result.ref diff --git a/tests/03_NAO_multik/scf_in_restart/INPUT b/tests/03_NAO_multik/scf_in_restart/INPUT new file mode 100644 index 0000000000..6f69c927d1 --- /dev/null +++ b/tests/03_NAO_multik/scf_in_restart/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 +#Parameters (3.Basis) +basis_type lcao +#kspacing 0.06 +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.01 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +pseudo_mesh 1 +pseudo_rcut 10.0 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#restart_save 1 +restart_load 1 +read_file_dir ./ + +bx 2 +by 2 +bz 2 diff --git a/tests/03_NAO_multik/25_NO_KP_CR/KPT b/tests/03_NAO_multik/scf_in_restart/KPT similarity index 100% rename from tests/03_NAO_multik/25_NO_KP_CR/KPT rename to tests/03_NAO_multik/scf_in_restart/KPT diff --git a/tests/03_NAO_multik/62_NO_KP_restart/README b/tests/03_NAO_multik/scf_in_restart/README similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/README rename to tests/03_NAO_multik/scf_in_restart/README diff --git a/tests/03_NAO_multik/62_NO_KP_restart/STRU b/tests/03_NAO_multik/scf_in_restart/STRU similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/STRU rename to tests/03_NAO_multik/scf_in_restart/STRU diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_0_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_0_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_0_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_0_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_1_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_1_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_1_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_1_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_2_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_2_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_2_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_2_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/restart/charge_3_0 b/tests/03_NAO_multik/scf_in_restart/restart/charge_3_0 similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/restart/charge_3_0 rename to tests/03_NAO_multik/scf_in_restart/restart/charge_3_0 diff --git a/tests/03_NAO_multik/62_NO_KP_restart/result.ref b/tests/03_NAO_multik/scf_in_restart/result.ref similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/result.ref rename to tests/03_NAO_multik/scf_in_restart/result.ref diff --git a/tests/03_NAO_multik/scf_out_chg_pot/INPUT b/tests/03_NAO_multik/scf_out_chg_pot/INPUT deleted file mode 100644 index 43050c5748..0000000000 --- a/tests/03_NAO_multik/scf_out_chg_pot/INPUT +++ /dev/null @@ -1,22 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -gamma_only 0 - -calculation scf -symmetry 0 - -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 100 - -#Parameters (LCAO) -basis_type lcao -ks_solver scalapack_gvx -out_chg 2 5 // 2 outputs the initial charge density -out_pot 1 5 - -cal_force 1 -cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_chg_pot1/INPUT b/tests/03_NAO_multik/scf_out_chg_pot1/INPUT new file mode 100644 index 0000000000..e3ee23929c --- /dev/null +++ b/tests/03_NAO_multik/scf_out_chg_pot1/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +gamma_only 0 + +calculation scf +symmetry 0 + +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (LCAO) +basis_type lcao +ks_solver scalapack_gvx +out_chg 2 5 // 2 outputs the initial charge density +out_pot 1 5 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/26_NO_KP_RE_MB/KPT b/tests/03_NAO_multik/scf_out_chg_pot1/KPT similarity index 100% rename from tests/03_NAO_multik/26_NO_KP_RE_MB/KPT rename to tests/03_NAO_multik/scf_out_chg_pot1/KPT diff --git a/tests/03_NAO_multik/scf_out_chg_pot/README b/tests/03_NAO_multik/scf_out_chg_pot1/README similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/README rename to tests/03_NAO_multik/scf_out_chg_pot1/README diff --git a/tests/03_NAO_multik/scf_out_chg_pot/STRU b/tests/03_NAO_multik/scf_out_chg_pot1/STRU similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/STRU rename to tests/03_NAO_multik/scf_out_chg_pot1/STRU diff --git a/tests/03_NAO_multik/scf_out_chg_pot/chg.cube.ref b/tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/chg.cube.ref rename to tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref diff --git a/tests/03_NAO_multik/scf_out_chg_pot/pot.cube.ref b/tests/03_NAO_multik/scf_out_chg_pot1/pot.cube.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/pot.cube.ref rename to tests/03_NAO_multik/scf_out_chg_pot1/pot.cube.ref diff --git a/tests/03_NAO_multik/scf_out_chg_pot/result.ref b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/result.ref rename to tests/03_NAO_multik/scf_out_chg_pot1/result.ref diff --git a/tests/03_NAO_multik/scf_out_chg_tau/INPUT b/tests/03_NAO_multik/scf_out_chg_tau/INPUT index 73afeb934c..e82857fb0d 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/INPUT +++ b/tests/03_NAO_multik/scf_out_chg_tau/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-4 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-4 +scf_nmax 100 -out_chg 1 -dft_functional scan +out_chg 1 +dft_functional scan #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/scf_out_dh_t/INPUT b/tests/03_NAO_multik/scf_out_dh_t/INPUT new file mode 100644 index 0000000000..89e768efdf --- /dev/null +++ b/tests/03_NAO_multik/scf_out_dh_t/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 10 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +out_mat_dh 1 +out_mat_t 1 diff --git a/tests/03_NAO_multik/36_NO_KP_MU/KPT b/tests/03_NAO_multik/scf_out_dh_t/KPT similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/KPT rename to tests/03_NAO_multik/scf_out_dh_t/KPT diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/README b/tests/03_NAO_multik/scf_out_dh_t/README similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/README rename to tests/03_NAO_multik/scf_out_dh_t/README diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/STRU b/tests/03_NAO_multik/scf_out_dh_t/STRU similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/STRU rename to tests/03_NAO_multik/scf_out_dh_t/STRU diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/dhrxs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/dhrxs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/dhrxs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/dhrxs1_nao.csr.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/dhrys1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/dhrys1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/dhrys1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/dhrys1_nao.csr.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/dhrzs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/dhrzs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/dhrzs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/dhrzs1_nao.csr.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/result.ref b/tests/03_NAO_multik/scf_out_dh_t/result.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/result.ref rename to tests/03_NAO_multik/scf_out_dh_t/result.ref diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/trs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_dh_t/trs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/trs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_dh_t/trs1_nao.csr.ref diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT index 863da5b7c7..c515633625 100644 --- a/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-8 -scf_nmax 10 +ecutwfc 10 +scf_thr 1e-8 +scf_nmax 10 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 # output dmr, dmk -out_dmr 1 5 -out_dmk 1 3 +out_dmr 1 5 +out_dmk 1 3 diff --git a/tests/03_NAO_multik/scf_out_dos_spin2/INPUT b/tests/03_NAO_multik/scf_out_dos_spin2/INPUT new file mode 100644 index 0000000000..acebda9070 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_dos_spin2/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 20 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 + +nspin 2 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 +mixing_beta_mag 0.4 + +out_dos 1 diff --git a/tests/03_NAO_multik/13_NO_KP_NC/KPT b/tests/03_NAO_multik/scf_out_dos_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/13_NO_KP_NC/KPT rename to tests/03_NAO_multik/scf_out_dos_spin2/KPT diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/README b/tests/03_NAO_multik/scf_out_dos_spin2/README similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/README rename to tests/03_NAO_multik/scf_out_dos_spin2/README diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/STRU b/tests/03_NAO_multik/scf_out_dos_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/STRU rename to tests/03_NAO_multik/scf_out_dos_spin2/STRU diff --git a/tests/03_NAO_multik/12_NO_KP_FM_OD/result.ref b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/12_NO_KP_FM_OD/result.ref rename to tests/03_NAO_multik/scf_out_dos_spin2/result.ref diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT b/tests/03_NAO_multik/scf_out_dos_spin4/INPUT similarity index 78% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT rename to tests/03_NAO_multik/scf_out_dos_spin4/INPUT index 03ff221bdd..cc94233170 100644 --- a/tests/03_NAO_multik/47_NO_KP_SO_OD/INPUT +++ b/tests/03_NAO_multik/scf_out_dos_spin4/INPUT @@ -1,10 +1,9 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -#nbands 40 gamma_only 0 calculation scf @@ -24,7 +23,6 @@ cal_stress 1 #Parameters (LCAO) basis_type lcao ks_solver scalapack_gvx -out_dmk 0 pw_diag_thr 0.00001 mixing_type pulay diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/KPT b/tests/03_NAO_multik/scf_out_dos_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/KPT rename to tests/03_NAO_multik/scf_out_dos_spin4/KPT diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/README b/tests/03_NAO_multik/scf_out_dos_spin4/README similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/README rename to tests/03_NAO_multik/scf_out_dos_spin4/README diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/STRU b/tests/03_NAO_multik/scf_out_dos_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/STRU rename to tests/03_NAO_multik/scf_out_dos_spin4/STRU diff --git a/tests/03_NAO_multik/47_NO_KP_SO_OD/result.ref b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/47_NO_KP_SO_OD/result.ref rename to tests/03_NAO_multik/scf_out_dos_spin4/result.ref diff --git a/tests/03_NAO_multik/scf_out_elf/INPUT b/tests/03_NAO_multik/scf_out_elf/INPUT index a8e6c17903..a67a28ba25 100644 --- a/tests/03_NAO_multik/scf_out_elf/INPUT +++ b/tests/03_NAO_multik/scf_out_elf/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 20 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 20 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 100 -nspin 4 +nspin 4 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 -out_elf 1 +out_elf 1 diff --git a/tests/03_NAO_multik/scf_out_hsk/INPUT b/tests/03_NAO_multik/scf_out_hsk/INPUT new file mode 100644 index 0000000000..a61a460531 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_hsk/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 + +out_mat_hs 1 3 +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/46_NO_0ATOM/KPT b/tests/03_NAO_multik/scf_out_hsk/KPT similarity index 100% rename from tests/03_NAO_multik/46_NO_0ATOM/KPT rename to tests/03_NAO_multik/scf_out_hsk/KPT diff --git a/tests/03_NAO_multik/17_NO_KP_OH/README b/tests/03_NAO_multik/scf_out_hsk/README similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/README rename to tests/03_NAO_multik/scf_out_hsk/README diff --git a/tests/03_NAO_multik/17_NO_KP_OH/STRU b/tests/03_NAO_multik/scf_out_hsk/STRU similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/STRU rename to tests/03_NAO_multik/scf_out_hsk/STRU diff --git a/tests/03_NAO_multik/17_NO_KP_OH/hk2_nao.txt.ref b/tests/03_NAO_multik/scf_out_hsk/hk2_nao.txt.ref similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/hk2_nao.txt.ref rename to tests/03_NAO_multik/scf_out_hsk/hk2_nao.txt.ref diff --git a/tests/03_NAO_multik/17_NO_KP_OH/result.ref b/tests/03_NAO_multik/scf_out_hsk/result.ref similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/result.ref rename to tests/03_NAO_multik/scf_out_hsk/result.ref diff --git a/tests/03_NAO_multik/17_NO_KP_OH/sk2_nao.txt.ref b/tests/03_NAO_multik/scf_out_hsk/sk2_nao.txt.ref similarity index 100% rename from tests/03_NAO_multik/17_NO_KP_OH/sk2_nao.txt.ref rename to tests/03_NAO_multik/scf_out_hsk/sk2_nao.txt.ref diff --git a/tests/03_NAO_multik/scf_out_hsr/INPUT b/tests/03_NAO_multik/scf_out_hsr/INPUT new file mode 100644 index 0000000000..ed21e1725e --- /dev/null +++ b/tests/03_NAO_multik/scf_out_hsr/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 + +out_mat_hs2 1 5 +ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/KPT b/tests/03_NAO_multik/scf_out_hsr/KPT similarity index 100% rename from tests/03_NAO_multik/37_NO_KP_MU_nscf/KPT rename to tests/03_NAO_multik/scf_out_hsr/KPT diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/README b/tests/03_NAO_multik/scf_out_hsr/README similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/README rename to tests/03_NAO_multik/scf_out_hsr/README diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/STRU b/tests/03_NAO_multik/scf_out_hsr/STRU similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/STRU rename to tests/03_NAO_multik/scf_out_hsr/STRU diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/hrs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref diff --git a/tests/03_NAO_multik/18_NO_KP_OH2/result.ref b/tests/03_NAO_multik/scf_out_hsr/result.ref similarity index 100% rename from tests/03_NAO_multik/18_NO_KP_OH2/result.ref rename to tests/03_NAO_multik/scf_out_hsr/result.ref diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/srs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/srs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/INPUT b/tests/03_NAO_multik/scf_out_hsr_spin4/INPUT new file mode 100644 index 0000000000..4c44f6cb40 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 20 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 100 + +nspin 4 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 + +out_mat_hs2 1 +out_mat_r 1 +out_ndigits 5 diff --git a/tests/03_NAO_multik/41_NO_KP_MSST/KPT b/tests/03_NAO_multik/scf_out_hsr_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/41_NO_KP_MSST/KPT rename to tests/03_NAO_multik/scf_out_hsr_spin4/KPT diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/README b/tests/03_NAO_multik/scf_out_hsr_spin4/README similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/README rename to tests/03_NAO_multik/scf_out_hsr_spin4/README diff --git a/tests/03_NAO_multik/22_NO_KP_OTdH/STRU b/tests/03_NAO_multik/scf_out_hsr_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/22_NO_KP_OTdH/STRU rename to tests/03_NAO_multik/scf_out_hsr_spin4/STRU diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/hrs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/result.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/result.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/result.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/rr.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/rr.csr.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref diff --git a/tests/03_NAO_multik/20_NO_KP_OHS_S4/srs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref similarity index 100% rename from tests/03_NAO_multik/20_NO_KP_OHS_S4/srs1_nao.csr.ref rename to tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref diff --git a/tests/03_NAO_multik/scf_out_mul/INPUT b/tests/03_NAO_multik/scf_out_mul/INPUT new file mode 100644 index 0000000000..51bc881397 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_mul/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest + +nbands 4 +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +latname sc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +scf_thr 1e-10 + +calculation scf +out_mul 1 +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/42_NO_KP_MSST2/KPT b/tests/03_NAO_multik/scf_out_mul/KPT similarity index 100% rename from tests/03_NAO_multik/42_NO_KP_MSST2/KPT rename to tests/03_NAO_multik/scf_out_mul/KPT diff --git a/tests/03_NAO_multik/36_NO_KP_MU/README b/tests/03_NAO_multik/scf_out_mul/README similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/README rename to tests/03_NAO_multik/scf_out_mul/README diff --git a/tests/03_NAO_multik/36_NO_KP_MU/STRU b/tests/03_NAO_multik/scf_out_mul/STRU similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/STRU rename to tests/03_NAO_multik/scf_out_mul/STRU diff --git a/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul/mulliken.txt.ref diff --git a/tests/03_NAO_multik/36_NO_KP_MU/result.ref b/tests/03_NAO_multik/scf_out_mul/result.ref similarity index 100% rename from tests/03_NAO_multik/36_NO_KP_MU/result.ref rename to tests/03_NAO_multik/scf_out_mul/result.ref diff --git a/tests/03_NAO_multik/scf_out_mul_nupdw/INPUT b/tests/03_NAO_multik/scf_out_mul_nupdw/INPUT new file mode 100644 index 0000000000..c3de8edf8a --- /dev/null +++ b/tests/03_NAO_multik/scf_out_mul_nupdw/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 8 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nspin 2 +nelec 9 + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + +nupdown 0.0 +out_mul 1 diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/KPT b/tests/03_NAO_multik/scf_out_mul_nupdw/KPT similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/KPT rename to tests/03_NAO_multik/scf_out_mul_nupdw/KPT diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/README b/tests/03_NAO_multik/scf_out_mul_nupdw/README similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/README rename to tests/03_NAO_multik/scf_out_mul_nupdw/README diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/STRU b/tests/03_NAO_multik/scf_out_mul_nupdw/STRU similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/STRU rename to tests/03_NAO_multik/scf_out_mul_nupdw/STRU diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul_nupdw/mulliken.txt.ref diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/result.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref similarity index 100% rename from tests/03_NAO_multik/31_NO_KP_nupdown0/result.ref rename to tests/03_NAO_multik/scf_out_mul_nupdw/result.ref diff --git a/tests/03_NAO_multik/scf_out_mul_spin2/INPUT b/tests/03_NAO_multik/scf_out_mul_spin2/INPUT new file mode 100644 index 0000000000..c9e699e8a4 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_mul_spin2/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 + +nspin 2 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 + +out_mul 1 + +bx 3 +by 3 +bz 3 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/43_NO_KP_NVT/KPT b/tests/03_NAO_multik/scf_out_mul_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/43_NO_KP_NVT/KPT rename to tests/03_NAO_multik/scf_out_mul_spin2/KPT diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/README b/tests/03_NAO_multik/scf_out_mul_spin2/README similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/README rename to tests/03_NAO_multik/scf_out_mul_spin2/README diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/STRU b/tests/03_NAO_multik/scf_out_mul_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/STRU rename to tests/03_NAO_multik/scf_out_mul_spin2/STRU diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_spin2/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul_spin2/mulliken.txt.ref diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/result.ref b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/11_NO_KP_AFM/result.ref rename to tests/03_NAO_multik/scf_out_mul_spin2/result.ref diff --git a/tests/03_NAO_multik/scf_out_mul_spin4/INPUT b/tests/03_NAO_multik/scf_out_mul_spin4/INPUT new file mode 100644 index 0000000000..a992ca583d --- /dev/null +++ b/tests/03_NAO_multik/scf_out_mul_spin4/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS + +# non-collinear LCAO calculations +basis_type lcao +noncolin 1 +symmetry 1 + +calculation scf +ks_solver scalapack_gvx +ecutwfc 26 +scf_thr 1.0e-8 +scf_nmax 200 + +# smearing method +smearing_method gaussian +smearing_sigma 0.07 + +# charge mixing method +mixing_type broyden +mixing_beta 0.5 +mixing_ndim 10 + +# output Mulliken charge +out_mul 1 + +# pseudopotential and orbital directories +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +suffix autotest diff --git a/tests/03_NAO_multik/14_NO_KP_NC/KPT b/tests/03_NAO_multik/scf_out_mul_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/KPT rename to tests/03_NAO_multik/scf_out_mul_spin4/KPT diff --git a/tests/03_NAO_multik/14_NO_KP_NC/README b/tests/03_NAO_multik/scf_out_mul_spin4/README similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/README rename to tests/03_NAO_multik/scf_out_mul_spin4/README diff --git a/tests/03_NAO_multik/14_NO_KP_NC/STRU b/tests/03_NAO_multik/scf_out_mul_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/STRU rename to tests/03_NAO_multik/scf_out_mul_spin4/STRU diff --git a/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref b/tests/03_NAO_multik/scf_out_mul_spin4/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref rename to tests/03_NAO_multik/scf_out_mul_spin4/mulliken.txt.ref diff --git a/tests/03_NAO_multik/14_NO_KP_NC/result.ref b/tests/03_NAO_multik/scf_out_mul_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/14_NO_KP_NC/result.ref rename to tests/03_NAO_multik/scf_out_mul_spin4/result.ref diff --git a/tests/03_NAO_multik/scf_out_pot3/INPUT b/tests/03_NAO_multik/scf_out_pot3/INPUT new file mode 100644 index 0000000000..b95eaeddd1 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_pot3/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +nbands 6 +symmetry 1 +out_pot 3 + +#Parameters (2.Iteration) +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/KPT b/tests/03_NAO_multik/scf_out_pot3/KPT similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/KPT rename to tests/03_NAO_multik/scf_out_pot3/KPT diff --git a/tests/03_NAO_multik/38_NO_OP3/README b/tests/03_NAO_multik/scf_out_pot3/README similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/README rename to tests/03_NAO_multik/scf_out_pot3/README diff --git a/tests/03_NAO_multik/38_NO_OP3/STRU b/tests/03_NAO_multik/scf_out_pot3/STRU similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/STRU rename to tests/03_NAO_multik/scf_out_pot3/STRU diff --git a/tests/03_NAO_multik/38_NO_OP3/pots1.cube.ref b/tests/03_NAO_multik/scf_out_pot3/pots1.cube.ref similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/pots1.cube.ref rename to tests/03_NAO_multik/scf_out_pot3/pots1.cube.ref diff --git a/tests/03_NAO_multik/38_NO_OP3/result.ref b/tests/03_NAO_multik/scf_out_pot3/result.ref similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/result.ref rename to tests/03_NAO_multik/scf_out_pot3/result.ref diff --git a/tests/03_NAO_multik/scf_out_qo/INPUT b/tests/03_NAO_multik/scf_out_qo/INPUT new file mode 100644 index 0000000000..e5e75e105d --- /dev/null +++ b/tests/03_NAO_multik/scf_out_qo/INPUT @@ -0,0 +1,16 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +calculation scf +ecutwfc 20 +scf_nmax 100 +scf_thr 1e-6 +basis_type lcao + +qo_switch 1 # turn on QO analysis output +qo_basis pswfc # use pseudowavefunction read from pseudopotentials +qo_screening_coeff 0.5 # controls the shrink of AO basis, larger value means tighter basis +qo_thr 1e-6 # controls the accuracy of QO basis +symmetry -1 # to ensure matrix elements of symmetry kpoints can be cancelled diff --git a/tests/03_NAO_multik/45_NO_KP_QO/KPT b/tests/03_NAO_multik/scf_out_qo/KPT similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/KPT rename to tests/03_NAO_multik/scf_out_qo/KPT diff --git a/tests/03_NAO_multik/45_NO_KP_QO/STRU b/tests/03_NAO_multik/scf_out_qo/STRU similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/STRU rename to tests/03_NAO_multik/scf_out_qo/STRU diff --git a/tests/03_NAO_multik/45_NO_KP_QO/result.ref b/tests/03_NAO_multik/scf_out_qo/result.ref similarity index 100% rename from tests/03_NAO_multik/45_NO_KP_QO/result.ref rename to tests/03_NAO_multik/scf_out_qo/result.ref diff --git a/tests/03_NAO_multik/scf_out_wf/INPUT b/tests/03_NAO_multik/scf_out_wf/INPUT new file mode 100644 index 0000000000..94a4c1dca1 --- /dev/null +++ b/tests/03_NAO_multik/scf_out_wf/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS + +calculation scf +basis_type lcao +out_wfc_lcao 1 + +symmetry 0 + +nbands 4 +latname sc +ecutwfc 25.0 +scf_thr 1e-10 + + +suffix autotest +stru_file STRU +kpoint_file KPT +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/48_NO_KP_symm/KPT b/tests/03_NAO_multik/scf_out_wf/KPT similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/KPT rename to tests/03_NAO_multik/scf_out_wf/KPT diff --git a/tests/03_NAO_multik/60_NO_KP_OW/README b/tests/03_NAO_multik/scf_out_wf/README similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/README rename to tests/03_NAO_multik/scf_out_wf/README diff --git a/tests/03_NAO_multik/60_NO_KP_OW/STRU b/tests/03_NAO_multik/scf_out_wf/STRU similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/STRU rename to tests/03_NAO_multik/scf_out_wf/STRU diff --git a/tests/03_NAO_multik/60_NO_KP_OW/result.ref b/tests/03_NAO_multik/scf_out_wf/result.ref similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/result.ref rename to tests/03_NAO_multik/scf_out_wf/result.ref diff --git a/tests/03_NAO_multik/60_NO_KP_OW/wfk2_nao_mod.txt.ref b/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/wfk2_nao_mod.txt.ref rename to tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref diff --git a/tests/03_NAO_multik/scf_pp_gth/INPUT b/tests/03_NAO_multik/scf_pp_gth/INPUT new file mode 100644 index 0000000000..556ecf1ad7 --- /dev/null +++ b/tests/03_NAO_multik/scf_pp_gth/INPUT @@ -0,0 +1,21 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +calculation scf +nspin 2 + +#Parameters (Accuracy) +ecutwfc 20 +scf_nmax 50 +scf_thr 1.0e-8 + +basis_type lcao + +cal_stress 1 +cal_force 1 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/59_NO_KP_initHR/KPT b/tests/03_NAO_multik/scf_pp_gth/KPT similarity index 100% rename from tests/03_NAO_multik/59_NO_KP_initHR/KPT rename to tests/03_NAO_multik/scf_pp_gth/KPT diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/README b/tests/03_NAO_multik/scf_pp_gth/README similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/README rename to tests/03_NAO_multik/scf_pp_gth/README diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/STRU b/tests/03_NAO_multik/scf_pp_gth/STRU similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/STRU rename to tests/03_NAO_multik/scf_pp_gth/STRU diff --git a/tests/03_NAO_multik/04_NO_KP_GTH/result.ref b/tests/03_NAO_multik/scf_pp_gth/result.ref similarity index 100% rename from tests/03_NAO_multik/04_NO_KP_GTH/result.ref rename to tests/03_NAO_multik/scf_pp_gth/result.ref diff --git a/tests/03_NAO_multik/scf_pp_sg15/INPUT b/tests/03_NAO_multik/scf_pp_sg15/INPUT new file mode 100644 index 0000000000..b61c7bb67b --- /dev/null +++ b/tests/03_NAO_multik/scf_pp_sg15/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 +kpar 2 diff --git a/tests/03_NAO_multik/38_NO_OP3/KPT b/tests/03_NAO_multik/scf_pp_sg15/KPT similarity index 100% rename from tests/03_NAO_multik/38_NO_OP3/KPT rename to tests/03_NAO_multik/scf_pp_sg15/KPT diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/README b/tests/03_NAO_multik/scf_pp_sg15/README similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/README rename to tests/03_NAO_multik/scf_pp_sg15/README diff --git a/tests/03_NAO_multik/nscf_out_pot/STRU b/tests/03_NAO_multik/scf_pp_sg15/STRU similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/STRU rename to tests/03_NAO_multik/scf_pp_sg15/STRU diff --git a/tests/03_NAO_multik/03_NO_KP_15_kpar/result.ref b/tests/03_NAO_multik/scf_pp_sg15/result.ref similarity index 100% rename from tests/03_NAO_multik/03_NO_KP_15_kpar/result.ref rename to tests/03_NAO_multik/scf_pp_sg15/result.ref diff --git a/tests/03_NAO_multik/scf_pp_upf1/INPUT b/tests/03_NAO_multik/scf_pp_upf1/INPUT new file mode 100644 index 0000000000..95efdf6616 --- /dev/null +++ b/tests/03_NAO_multik/scf_pp_upf1/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 + +cal_force 1 +force_thr_ev 1.0e-3 diff --git a/tests/03_NAO_multik/60_NO_KP_OW/KPT b/tests/03_NAO_multik/scf_pp_upf1/KPT similarity index 100% rename from tests/03_NAO_multik/60_NO_KP_OW/KPT rename to tests/03_NAO_multik/scf_pp_upf1/KPT diff --git a/tests/03_NAO_multik/06_NO_KP_OU/README b/tests/03_NAO_multik/scf_pp_upf1/README similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/README rename to tests/03_NAO_multik/scf_pp_upf1/README diff --git a/tests/03_NAO_multik/06_NO_KP_OU/STRU b/tests/03_NAO_multik/scf_pp_upf1/STRU similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/STRU rename to tests/03_NAO_multik/scf_pp_upf1/STRU diff --git a/tests/03_NAO_multik/06_NO_KP_OU/result.ref b/tests/03_NAO_multik/scf_pp_upf1/result.ref similarity index 100% rename from tests/03_NAO_multik/06_NO_KP_OU/result.ref rename to tests/03_NAO_multik/scf_pp_upf1/result.ref diff --git a/tests/03_NAO_multik/scf_pp_upf201/INPUT b/tests/03_NAO_multik/scf_pp_upf201/INPUT new file mode 100644 index 0000000000..d23e06bda1 --- /dev/null +++ b/tests/03_NAO_multik/scf_pp_upf201/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/62_NO_KP_restart/KPT b/tests/03_NAO_multik/scf_pp_upf201/KPT similarity index 100% rename from tests/03_NAO_multik/62_NO_KP_restart/KPT rename to tests/03_NAO_multik/scf_pp_upf201/KPT diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/README b/tests/03_NAO_multik/scf_pp_upf201/README similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/README rename to tests/03_NAO_multik/scf_pp_upf201/README diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/STRU b/tests/03_NAO_multik/scf_pp_upf201/STRU similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/STRU rename to tests/03_NAO_multik/scf_pp_upf201/STRU diff --git a/tests/03_NAO_multik/07_NO_KP_UPF201/result.ref b/tests/03_NAO_multik/scf_pp_upf201/result.ref similarity index 100% rename from tests/03_NAO_multik/07_NO_KP_UPF201/result.ref rename to tests/03_NAO_multik/scf_pp_upf201/result.ref diff --git a/tests/03_NAO_multik/scf_smallg_spin1/INPUT b/tests/03_NAO_multik/scf_smallg_spin1/INPUT new file mode 100644 index 0000000000..d022fd7c89 --- /dev/null +++ b/tests/03_NAO_multik/scf_smallg_spin1/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 + +cal_stress 1 +cal_force 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/44_NO_KP_MD_OW/KPT b/tests/03_NAO_multik/scf_smallg_spin1/KPT similarity index 100% rename from tests/03_NAO_multik/44_NO_KP_MD_OW/KPT rename to tests/03_NAO_multik/scf_smallg_spin1/KPT diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/README b/tests/03_NAO_multik/scf_smallg_spin1/README similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/README rename to tests/03_NAO_multik/scf_smallg_spin1/README diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/STRU b/tests/03_NAO_multik/scf_smallg_spin1/STRU similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/STRU rename to tests/03_NAO_multik/scf_smallg_spin1/STRU diff --git a/tests/03_NAO_multik/09_NO_S1_smallg/result.ref b/tests/03_NAO_multik/scf_smallg_spin1/result.ref similarity index 100% rename from tests/03_NAO_multik/09_NO_S1_smallg/result.ref rename to tests/03_NAO_multik/scf_smallg_spin1/result.ref diff --git a/tests/03_NAO_multik/scf_smallg_spin2/INPUT b/tests/03_NAO_multik/scf_smallg_spin2/INPUT new file mode 100644 index 0000000000..db6ac9e338 --- /dev/null +++ b/tests/03_NAO_multik/scf_smallg_spin2/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 6 +symmetry 1 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 + +cal_stress 1 +cal_force 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/nscf_out_pot/KPT b/tests/03_NAO_multik/scf_smallg_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/nscf_out_pot/KPT rename to tests/03_NAO_multik/scf_smallg_spin2/KPT diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/README b/tests/03_NAO_multik/scf_smallg_spin2/README similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/README rename to tests/03_NAO_multik/scf_smallg_spin2/README diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/STRU b/tests/03_NAO_multik/scf_smallg_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/STRU rename to tests/03_NAO_multik/scf_smallg_spin2/STRU diff --git a/tests/03_NAO_multik/10_NO_S2_smallg/result.ref b/tests/03_NAO_multik/scf_smallg_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/10_NO_S2_smallg/result.ref rename to tests/03_NAO_multik/scf_smallg_spin2/result.ref diff --git a/tests/03_NAO_multik/scf_solvation/INPUT b/tests/03_NAO_multik/scf_solvation/INPUT new file mode 100644 index 0000000000..6dc636b006 --- /dev/null +++ b/tests/03_NAO_multik/scf_solvation/INPUT @@ -0,0 +1,24 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 2 +calculation scf +basis_type lcao +scf_thr 1e-7 + +#Parameters (Accuracy) +ecutwfc 10 +scf_nmax 50 + +#Parameters (Solvation Model) +imp_sol 1 +eb_k 80 +tau 0.000010798 +sigma_k 0.6 +nc_k 0.00037 + +cal_force 1 +cal_stress 1 diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/KPT b/tests/03_NAO_multik/scf_solvation/KPT similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/KPT rename to tests/03_NAO_multik/scf_solvation/KPT diff --git a/tests/03_NAO_multik/61_NO_KP_sol/README b/tests/03_NAO_multik/scf_solvation/README similarity index 100% rename from tests/03_NAO_multik/61_NO_KP_sol/README rename to tests/03_NAO_multik/scf_solvation/README diff --git a/tests/03_NAO_multik/61_NO_KP_sol/STRU b/tests/03_NAO_multik/scf_solvation/STRU similarity index 100% rename from tests/03_NAO_multik/61_NO_KP_sol/STRU rename to tests/03_NAO_multik/scf_solvation/STRU diff --git a/tests/03_NAO_multik/scf_solvation/result.ref b/tests/03_NAO_multik/scf_solvation/result.ref new file mode 100644 index 0000000000..7ea8a52d6d --- /dev/null +++ b/tests/03_NAO_multik/scf_solvation/result.ref @@ -0,0 +1,7 @@ +etotref -34.4552798373570326 +etotperatomref -17.2276399187 +totalforceref 0.895154 +totalstressref 18.915916 +esolelref -2.7024050741 +esolcavref 0.0838094138 +totaltimeref 0.77 diff --git a/tests/03_NAO_multik/scf_symm_prec/INPUT b/tests/03_NAO_multik/scf_symm_prec/INPUT new file mode 100644 index 0000000000..71fd6049a8 --- /dev/null +++ b/tests/03_NAO_multik/scf_symm_prec/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 10 +scf_thr 1e-1 +scf_nmax 1 +cal_force 1 +cal_stress 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.1 +ks_solver genelpa +symmetry_prec 1e-5 diff --git a/tests/03_NAO_multik/scf_out_chg_pot/KPT b/tests/03_NAO_multik/scf_symm_prec/KPT similarity index 100% rename from tests/03_NAO_multik/scf_out_chg_pot/KPT rename to tests/03_NAO_multik/scf_symm_prec/KPT diff --git a/tests/03_NAO_multik/48_NO_KP_symm/README b/tests/03_NAO_multik/scf_symm_prec/README similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/README rename to tests/03_NAO_multik/scf_symm_prec/README diff --git a/tests/03_NAO_multik/48_NO_KP_symm/STRU b/tests/03_NAO_multik/scf_symm_prec/STRU similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/STRU rename to tests/03_NAO_multik/scf_symm_prec/STRU diff --git a/tests/03_NAO_multik/48_NO_KP_symm/result.ref b/tests/03_NAO_multik/scf_symm_prec/result.ref similarity index 100% rename from tests/03_NAO_multik/48_NO_KP_symm/result.ref rename to tests/03_NAO_multik/scf_symm_prec/result.ref diff --git a/tests/03_NAO_multik/scf_u_ramp/INPUT b/tests/03_NAO_multik/scf_u_ramp/INPUT new file mode 100644 index 0000000000..4baa8e134c --- /dev/null +++ b/tests/03_NAO_multik/scf_u_ramp/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +suffix autotest +nbands 20 + +calculation scf +ecutwfc 10 +scf_thr 1.0e-6 +scf_nmax 500 +out_chg 0 + +smearing_method gaussian +smearing_sigma 0.01 + +cal_force 1 +cal_stress 1 + +mixing_type broyden +mixing_beta 0.2 +mixing_restart 5e-3 +mixing_dmr 1 +mixing_ndim 15 + +ks_solver genelpa +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 2 + +#Parameters of DFT+U +dft_plus_u 1 +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +uramping 2.5 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/54_NO_PK_PU/KPT b/tests/03_NAO_multik/scf_u_ramp/KPT similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/KPT rename to tests/03_NAO_multik/scf_u_ramp/KPT diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/README b/tests/03_NAO_multik/scf_u_ramp/README similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/README rename to tests/03_NAO_multik/scf_u_ramp/README diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/STRU b/tests/03_NAO_multik/scf_u_ramp/STRU similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/STRU rename to tests/03_NAO_multik/scf_u_ramp/STRU diff --git a/tests/03_NAO_multik/53_NO_PK_URAMP/result.ref b/tests/03_NAO_multik/scf_u_ramp/result.ref similarity index 100% rename from tests/03_NAO_multik/53_NO_PK_URAMP/result.ref rename to tests/03_NAO_multik/scf_u_ramp/result.ref diff --git a/tests/03_NAO_multik/scf_u_spin1/INPUT b/tests/03_NAO_multik/scf_u_spin1/INPUT new file mode 100644 index 0000000000..e90fa5a98d --- /dev/null +++ b/tests/03_NAO_multik/scf_u_spin1/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +suffix autotest +nbands 25 + +calculation scf +ecutwfc 3 +scf_thr 1.0e-6 +scf_nmax 50 +out_chg 0 + +smearing_method gaussian +smearing_sigma 0.01 + +cal_force 1 +cal_stress 1 +#force_thr_ev 0.01 +#relax_method cg +#relax_bfgs_init 0.5 + +mixing_type broyden +mixing_beta 0.4 +mixing_restart 1e-3 +mixing_dmr 1 +#mixing_gg0 1.0 + +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 1 + +#Parameters of DFT+U +dft_plus_u 1 +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/KPT b/tests/03_NAO_multik/scf_u_spin1/KPT similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/KPT rename to tests/03_NAO_multik/scf_u_spin1/KPT diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/README b/tests/03_NAO_multik/scf_u_spin1/README similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/README rename to tests/03_NAO_multik/scf_u_spin1/README diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/STRU b/tests/03_NAO_multik/scf_u_spin1/STRU similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/STRU rename to tests/03_NAO_multik/scf_u_spin1/STRU diff --git a/tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref b/tests/03_NAO_multik/scf_u_spin1/result.ref similarity index 100% rename from tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref rename to tests/03_NAO_multik/scf_u_spin1/result.ref diff --git a/tests/03_NAO_multik/scf_u_spin2/INPUT b/tests/03_NAO_multik/scf_u_spin2/INPUT new file mode 100644 index 0000000000..180200467e --- /dev/null +++ b/tests/03_NAO_multik/scf_u_spin2/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +suffix autotest +nbands 28 + +calculation scf +ecutwfc 10 +scf_thr 1.0e-4 +scf_nmax 50 +out_chg 0 + +smearing_method gaussian +smearing_sigma 0.01 + +cal_force 1 +cal_stress 1 +#force_thr_ev 0.01 +#relax_method cg +#relax_bfgs_init 0.5 + +mixing_type broyden +mixing_beta 0.4 +mixing_restart 1e-3 +mixing_dmr 1 +#mixing_gg0 1.0 + +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +symmetry 0 +nspin 2 + +#Parameter DFT+U +dft_plus_u 1 +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/KPT b/tests/03_NAO_multik/scf_u_spin2/KPT similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/KPT rename to tests/03_NAO_multik/scf_u_spin2/KPT diff --git a/tests/03_NAO_multik/54_NO_PK_PU/README b/tests/03_NAO_multik/scf_u_spin2/README similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/README rename to tests/03_NAO_multik/scf_u_spin2/README diff --git a/tests/03_NAO_multik/54_NO_PK_PU/STRU b/tests/03_NAO_multik/scf_u_spin2/STRU similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/STRU rename to tests/03_NAO_multik/scf_u_spin2/STRU diff --git a/tests/03_NAO_multik/54_NO_PK_PU/result.ref b/tests/03_NAO_multik/scf_u_spin2/result.ref similarity index 100% rename from tests/03_NAO_multik/54_NO_PK_PU/result.ref rename to tests/03_NAO_multik/scf_u_spin2/result.ref diff --git a/tests/03_NAO_multik/scf_u_spin4/INPUT b/tests/03_NAO_multik/scf_u_spin4/INPUT new file mode 100644 index 0000000000..eb558ee779 --- /dev/null +++ b/tests/03_NAO_multik/scf_u_spin4/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +suffix autotest +nbands 40 + +calculation scf +ecutwfc 10 +scf_thr 1.0e-4 +scf_nmax 50 +out_chg 0 + +smearing_method gaussian +smearing_sigma 0.01 + +#force_thr_ev 0.01 +#relax_method cg +#relax_bfgs_init 0.5 + +mixing_type pulay +mixing_beta 0.3 +mixing_restart 1e-3 +mixing_dmr 1 +mixing_gg0 1.1 + +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +noncolin 1 +lspinorb 1 +cal_force 1 +cal_stress 1 + +#Parameter DFT+U +dft_plus_u 1 +orbital_corr 2 +hubbard_u 5.0 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/58_NO_MD_2O/KPT b/tests/03_NAO_multik/scf_u_spin4/KPT similarity index 100% rename from tests/03_NAO_multik/58_NO_MD_2O/KPT rename to tests/03_NAO_multik/scf_u_spin4/KPT diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/README b/tests/03_NAO_multik/scf_u_spin4/README similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/README rename to tests/03_NAO_multik/scf_u_spin4/README diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/STRU b/tests/03_NAO_multik/scf_u_spin4/STRU similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/STRU rename to tests/03_NAO_multik/scf_u_spin4/STRU diff --git a/tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref b/tests/03_NAO_multik/scf_u_spin4/result.ref similarity index 100% rename from tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref rename to tests/03_NAO_multik/scf_u_spin4/result.ref diff --git a/tests/03_NAO_multik/scf_vdw3abc/INPUT b/tests/03_NAO_multik/scf_vdw3abc/INPUT new file mode 100644 index 0000000000..b1fad0806d --- /dev/null +++ b/tests/03_NAO_multik/scf_vdw3abc/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +ecutwfc 10 +scf_thr 1e-04 +scf_nmax 400 +basis_type lcao +ks_solver scalapack_gvx +smearing_method gaussian +relax_nmax 1 +smearing_sigma 0.02 +mixing_type broyden +mixing_beta 0.4 +vdw_method d3_0 +vdw_abc 1 +suffix autotest +calculation scf +cal_force 1 +cal_stress 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +dft_functional pbe diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/KPT b/tests/03_NAO_multik/scf_vdw3abc/KPT similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/KPT rename to tests/03_NAO_multik/scf_vdw3abc/KPT diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/README b/tests/03_NAO_multik/scf_vdw3abc/README similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/README rename to tests/03_NAO_multik/scf_vdw3abc/README diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/STRU b/tests/03_NAO_multik/scf_vdw3abc/STRU similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/STRU rename to tests/03_NAO_multik/scf_vdw3abc/STRU diff --git a/tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/result.ref b/tests/03_NAO_multik/scf_vdw3abc/result.ref similarity index 100% rename from tests/03_NAO_multik/49_NO_KP_CR_VDW3ABC/result.ref rename to tests/03_NAO_multik/scf_vdw3abc/result.ref diff --git a/tests/04_FF/01_LJ_Anderson/INPUT b/tests/04_FF/01_LJ_Anderson/INPUT index 2b2d8604c1..3ce91002e7 100644 --- a/tests/04_FF/01_LJ_Anderson/INPUT +++ b/tests/04_FF/01_LJ_Anderson/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (thermostat) -md_thermostat anderson -md_nraise 40 +md_thermostat anderson +md_nraise 40 diff --git a/tests/04_FF/02_LJ_Berendsen/INPUT b/tests/04_FF/02_LJ_Berendsen/INPUT index 87df0c69c2..ecd821a333 100644 --- a/tests/04_FF/02_LJ_Berendsen/INPUT +++ b/tests/04_FF/02_LJ_Berendsen/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (thermostat) -md_thermostat berendsen -md_nraise 40 +md_thermostat berendsen +md_nraise 40 diff --git a/tests/04_FF/03_LJ_FIRE/INPUT b/tests/04_FF/03_LJ_FIRE/INPUT index fa932e9c52..5ce0c3acc8 100644 --- a/tests/04_FF/03_LJ_FIRE/INPUT +++ b/tests/04_FF/03_LJ_FIRE/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 -force_thr_ev 1e-3 -stress_thr 1e-6 +cal_force 1 +cal_stress 1 +force_thr_ev 1e-3 +stress_thr 1e-6 #Parameters (MD) -md_nstep 5 -md_type fire -md_dt 1 -md_tfirst 300 +md_nstep 5 +md_type fire +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 diff --git a/tests/04_FF/04_LJ_Langevin/INPUT b/tests/04_FF/04_LJ_Langevin/INPUT index b1359b82a1..5028760617 100644 --- a/tests/04_FF/04_LJ_Langevin/INPUT +++ b/tests/04_FF/04_LJ_Langevin/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type langevin -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type langevin +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (Langevin) -md_damp 10 +md_damp 10 diff --git a/tests/04_FF/05_LJ_MSST/INPUT b/tests/04_FF/05_LJ_MSST/INPUT index a8402a55f7..66e31bf134 100644 --- a/tests/04_FF/05_LJ_MSST/INPUT +++ b/tests/04_FF/05_LJ_MSST/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type msst -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type msst +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (MSST) -msst_qmass 200 -msst_vel 0.028 -msst_vis 0.3 +msst_qmass 200 +msst_vel 0.028 +msst_vis 0.3 diff --git a/tests/04_FF/06_LJ_NHC_NVT/INPUT b/tests/04_FF/06_LJ_NHC_NVT/INPUT index 2ac541fca8..55373c1e5a 100644 --- a/tests/04_FF/06_LJ_NHC_NVT/INPUT +++ b/tests/04_FF/06_LJ_NHC_NVT/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 -md_tlast 300 -md_tchain 3 -md_tfreq 0.01 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 +md_tlast 300 +md_tchain 3 +md_tfreq 0.01 -init_vel 1 +init_vel 1 diff --git a/tests/04_FF/07_LJ_NPT_aniso_none/INPUT b/tests/04_FF/07_LJ_NPT_aniso_none/INPUT index 315f0d335a..bdc2602684 100644 --- a/tests/04_FF/07_LJ_NPT_aniso_none/INPUT +++ b/tests/04_FF/07_LJ_NPT_aniso_none/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple none -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple none +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT b/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT index 246b0f6979..10cb899f9f 100644 --- a/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT +++ b/tests/04_FF/08_LJ_NPT_aniso_xy/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple xy -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple xy +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT b/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT index 33d21ffbe9..6d64a221b5 100644 --- a/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT +++ b/tests/04_FF/09_LJ_NPT_aniso_xz/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple xz -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple xz +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/101_NEP_HfO2/INPUT b/tests/04_FF/101_NEP_HfO2/INPUT index 9265e9d3a2..391b4ae66c 100644 --- a/tests/04_FF/101_NEP_HfO2/INPUT +++ b/tests/04_FF/101_NEP_HfO2/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -pseudo_dir ../../PP_ORB +suffix autotest +calculation md +pseudo_dir ../../PP_ORB -esolver_type nep -pot_file ../../PP_ORB/nep_hfo2.txt +esolver_type nep +pot_file ../../PP_ORB/nep_hfo2.txt -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 4 -md_type npt -md_dt 1 -md_tfirst 300 -md_thermostat nhc -md_dumpfreq 1 -md_seed 1 +md_nstep 4 +md_type npt +md_dt 1 +md_tfirst 300 +md_thermostat nhc +md_dumpfreq 1 +md_seed 1 -init_vel 1 +init_vel 1 diff --git a/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT b/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT index df5f47d646..59f89816bd 100644 --- a/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT +++ b/tests/04_FF/10_LJ_NPT_aniso_yz/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode aniso -md_pcouple yz -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode aniso +md_pcouple yz +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/11_LJ_NPT_iso/INPUT b/tests/04_FF/11_LJ_NPT_iso/INPUT index aad17dcbf7..5d8b0106f7 100644 --- a/tests/04_FF/11_LJ_NPT_iso/INPUT +++ b/tests/04_FF/11_LJ_NPT_iso/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode iso -md_pcouple xyz -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode iso +md_pcouple xyz +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/12_LJ_NPT_tri/INPUT b/tests/04_FF/12_LJ_NPT_tri/INPUT index 566b964a6e..83305060ef 100644 --- a/tests/04_FF/12_LJ_NPT_tri/INPUT +++ b/tests/04_FF/12_LJ_NPT_tri/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type npt -md_dt 1 -md_tchain 3 -md_tfirst 300 -md_tlast 300 -md_tfreq 0.01 +md_nstep 6 +md_type npt +md_dt 1 +md_tchain 3 +md_tfirst 300 +md_tlast 300 +md_tfreq 0.01 -init_vel 1 +init_vel 1 #Parameters (NPT) -md_pmode tri -md_pcouple none -md_pchain 3 -md_pfirst 10 -md_plast 10 -md_pfreq 0.001 +md_pmode tri +md_pcouple none +md_pchain 3 +md_pfirst 10 +md_plast 10 +md_pfreq 0.001 diff --git a/tests/04_FF/13_LJ_NVE/INPUT b/tests/04_FF/13_LJ_NVE/INPUT index 0f2e033e63..522d07f4f3 100644 --- a/tests/04_FF/13_LJ_NVE/INPUT +++ b/tests/04_FF/13_LJ_NVE/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 161 -md_type nve -md_dt 1 -md_tfirst 300 +md_nstep 161 +md_type nve +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 -md_restart 1 -read_file_dir . +md_restart 1 +read_file_dir . diff --git a/tests/04_FF/14_LJ_rescale_v/INPUT b/tests/04_FF/14_LJ_rescale_v/INPUT index 54cfab3c71..5915109bea 100644 --- a/tests/04_FF/14_LJ_rescale_v/INPUT +++ b/tests/04_FF/14_LJ_rescale_v/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 15 -md_type nvt -md_dt 1 -md_tfirst 300 -md_restart 1 -init_vel 1 +md_nstep 15 +md_type nvt +md_dt 1 +md_tfirst 300 +md_restart 1 +init_vel 1 #Parameters (thermostat) -md_thermostat rescale_v -md_nraise 2 +md_thermostat rescale_v +md_nraise 2 diff --git a/tests/04_FF/15_LJ_rescaling/INPUT b/tests/04_FF/15_LJ_rescaling/INPUT index 0a83481e79..b551b27402 100644 --- a/tests/04_FF/15_LJ_rescaling/INPUT +++ b/tests/04_FF/15_LJ_rescaling/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest +suffix autotest -calculation md -pseudo_dir ../../PP_ORB +calculation md +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 -lj_epsilon 0.01032 -lj_sigma 3.405 +esolver_type lj +lj_rcut 8.5 +lj_epsilon 0.01032 +lj_sigma 3.405 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (MD) -md_nstep 6 -md_type nvt -md_dt 1 -md_tfirst 300 +md_nstep 6 +md_type nvt +md_dt 1 +md_tfirst 300 -init_vel 1 +init_vel 1 #Parameters (thermostat) -md_thermostat rescaling -md_tolerance 0 +md_thermostat rescaling +md_tolerance 0 diff --git a/tests/04_FF/16_LJ_RE_rule1/INPUT b/tests/04_FF/16_LJ_RE_rule1/INPUT index 8bb25f691f..327bf75a49 100644 --- a/tests/04_FF/16_LJ_RE_rule1/INPUT +++ b/tests/04_FF/16_LJ_RE_rule1/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation relax -pseudo_dir ../../PP_ORB +suffix autotest +calculation relax +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rule 1 -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_rule 1 +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 #Parameters (relax) -relax_new 1 -relax_nmax 5 -force_thr_ev 0.01 -cal_force 1 -cal_stress 1 +relax_new 1 +relax_nmax 5 +force_thr_ev 0.01 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/17_LJ_CR_multi_ele/INPUT b/tests/04_FF/17_LJ_CR_multi_ele/INPUT index c2e180ed63..838606b33c 100644 --- a/tests/04_FF/17_LJ_CR_multi_ele/INPUT +++ b/tests/04_FF/17_LJ_CR_multi_ele/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation cell-relax -pseudo_dir ../../PP_ORB +suffix autotest +calculation cell-relax +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 0.03 -lj_sigma 3.4 3.5 3.6 +esolver_type lj +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 0.03 +lj_sigma 3.4 3.5 3.6 #Parameters (relax) -relax_new 1 -relax_nmax 5 -force_thr_ev 0.01 -stress_thr 0.1 -cal_force 1 -cal_stress 1 +relax_new 1 +relax_nmax 5 +force_thr_ev 0.01 +stress_thr 0.1 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/18_LJ_single_rule2/INPUT b/tests/04_FF/18_LJ_single_rule2/INPUT index b84a77ac21..de52751200 100644 --- a/tests/04_FF/18_LJ_single_rule2/INPUT +++ b/tests/04_FF/18_LJ_single_rule2/INPUT @@ -1,15 +1,15 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation scf +suffix autotest +calculation scf #Parameters (esolver) -esolver_type lj -lj_eshift true -lj_rule 2 -lj_rcut 8.5 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_eshift true +lj_rule 2 +lj_rcut 8.5 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/19_LJ_RE_stop/INPUT b/tests/04_FF/19_LJ_RE_stop/INPUT index 8bb25f691f..327bf75a49 100644 --- a/tests/04_FF/19_LJ_RE_stop/INPUT +++ b/tests/04_FF/19_LJ_RE_stop/INPUT @@ -1,19 +1,19 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation relax -pseudo_dir ../../PP_ORB +suffix autotest +calculation relax +pseudo_dir ../../PP_ORB #Parameters (esolver) -esolver_type lj -lj_rule 1 -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_rule 1 +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 #Parameters (relax) -relax_new 1 -relax_nmax 5 -force_thr_ev 0.01 -cal_force 1 -cal_stress 1 +relax_new 1 +relax_nmax 5 +force_thr_ev 0.01 +cal_force 1 +cal_stress 1 diff --git a/tests/04_FF/20_LJ_dry_run/INPUT b/tests/04_FF/20_LJ_dry_run/INPUT index d5d5105486..0d0b450f61 100644 --- a/tests/04_FF/20_LJ_dry_run/INPUT +++ b/tests/04_FF/20_LJ_dry_run/INPUT @@ -1,15 +1,15 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation relax +suffix autotest +calculation relax #Parameters (esolver) -esolver_type lj -lj_rule 1 -lj_rcut 8.5 8 8.4 -lj_epsilon 0.01 0.02 -lj_sigma 3.4 3.5 +esolver_type lj +lj_rule 1 +lj_rcut 8.5 8 8.4 +lj_epsilon 0.01 0.02 +lj_sigma 3.4 3.5 #Parameters (relax) -relax_new 1 -relax_nmax 0 +relax_new 1 +relax_nmax 0 diff --git a/tests/04_FF/50_DP_Al/INPUT b/tests/04_FF/50_DP_Al/INPUT index e67b738de4..f982962b56 100644 --- a/tests/04_FF/50_DP_Al/INPUT +++ b/tests/04_FF/50_DP_Al/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -calculation md -pseudo_dir ../../PP_ORB +suffix autotest +calculation md +pseudo_dir ../../PP_ORB -esolver_type dp -pot_file ../../PP_ORB/Al-SCAN.pb +esolver_type dp +pot_file ../../PP_ORB/Al-SCAN.pb -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 -md_nstep 4 -md_type msst -md_dt 1 -md_tfirst 200 -md_dumpfreq 1 -md_restartfreq 1 +md_nstep 4 +md_type msst +md_dt 1 +md_tfirst 200 +md_dumpfreq 1 +md_restartfreq 1 -msst_qmass 200 -msst_vel 0.028 -msst_vis 0.3 +msst_qmass 200 +msst_vel 0.028 +msst_vis 0.3 -init_vel 1 +init_vel 1 diff --git a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT index 24e0683c81..98b4a5fabc 100644 --- a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -esolver_type tddft -calculation md -basis_type lcao -gamma_only 0 -ecutwfc 20 -nbands 5 +esolver_type tddft +calculation md +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx -md_nstep 3 -estep_per_md 1 +ks_solver scalapack_gvx +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Paramter (MD) -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT index b2de466abb..0837320368 100644 --- a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 5 +nbands 10 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 #Paramters (Output) -out_dipole 1 -out_wfc_lcao 1 -out_app_flag 0 +out_dipole 1 +out_wfc_lcao 1 +out_app_flag 0 #Parameters (MD) -md_nstep 3 -estep_per_md 1 -md_type nve -md_dt 0.01 -init_vel 1 +md_nstep 3 +estep_per_md 1 +md_type nve +md_dt 0.01 +init_vel 1 diff --git a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT index c7a118e2a4..9884b99af8 100644 --- a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT +++ b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 10 -ecutwfc 20 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 10 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Paramter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 2*1 4*0 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 2*1 4*0 diff --git a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT index e14e17b1a3..4c637ea472 100644 --- a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 +nbands 10 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 1*1 1*0 1*1 3*0 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 1*1 1*0 1*1 3*0 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT index acf4887281..3716b8d081 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT @@ -1,52 +1,52 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 #Parameter (Electronic Structure) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_nstep 4 -estep_per_md 1 -md_type nve -md_dt 0.05 -init_vel 1 +md_nstep 4 +estep_per_md 1 +md_type nve +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 #Parameter (Gauss external field) -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 #Parameter (print out information) -out_current 1 -out_current_k 1 +out_current 1 +out_current_k 1 diff --git a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT index 0044bf39af..4501e1e8ec 100644 --- a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT +++ b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT @@ -1,49 +1,49 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 #Parameter (Electronic Structure) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 2 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 22.13 -td_gauss_phase 0.0 -td_gauss_sigma 30.0 -td_gauss_t0 0.0 -td_gauss_amp 0.25 +td_vext 1 +td_vext_dire 2 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 22.13 +td_gauss_phase 0.0 +td_gauss_sigma 30.0 +td_gauss_t0 0.0 +td_gauss_amp 0.25 diff --git a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT index d0840a04df..02e726300f 100644 --- a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT +++ b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 +nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 -td_edm 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 +td_edm 1 diff --git a/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT index f08a94a5d2..2e6e85d7e3 100644 --- a/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT +++ b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS # rt-TDDFT key parameters -calculation md -esolver_type tddft -gamma_only 0 # multiple k points -md_type nve -md_dt 0.05 # MD time step -md_nstep 3 # number of MD steps -estep_per_md 1 -init_vel 1 # initial velocity +calculation md +esolver_type tddft +gamma_only 0 # multiple k points +md_type nve +md_dt 0.05 # MD time step +md_nstep 3 # number of MD steps +estep_per_md 1 +init_vel 1 # initial velocity # occupations of bands -nbands 5 # number of bands -ocp 1 # set band occupations -ocp_set 1*1 1*1 3*0 +nbands 5 # number of bands +ocp 1 # set band occupations +ocp_set 1*1 1*1 3*0 # propagator and ecut -td_propagator 2 # ETRS algorithm -ecutwfc 20 -scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao +td_propagator 2 # ETRS algorithm +ecutwfc 20 +scf_nmax 50 +ks_solver scalapack_gvx +basis_type lcao # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 # force and stress -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 # output directory and pp, orbs -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT index 67fceb063b..8102c2f865 100644 --- a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT +++ b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT @@ -1,45 +1,45 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 +nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 3 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_heavi_t0 100 -td_heavi_amp 1.0 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 3 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_heavi_t0 100 +td_heavi_amp 1.0 diff --git a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT index 15329700dd..75df0cf317 100644 --- a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT +++ b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 -ecutwfc 20 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2*1 -td_stype 0 -td_ttype 2*0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 1.164656 0.029116 -td_gauss_amp 2.0 5.0 -td_gauss_phase 2*0.0 -td_gauss_t0 2*0 -td_gauss_sigma 2*30 +td_vext 1 +td_vext_dire 2*1 +td_stype 0 +td_ttype 2*0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 1.164656 0.029116 +td_gauss_amp 2.0 5.0 +td_gauss_phase 2*0.0 +td_gauss_t0 2*0 +td_gauss_sigma 2*30 diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT index 8216ead07f..488caa564b 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 18 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 18 #Parameter (Electronic Structure) -ecutwfc 20 -scf_nmax 30 +ecutwfc 20 +scf_nmax 30 -ks_solver genelpa +ks_solver genelpa # out_chg 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 8*2 1*1 1*1 8*0 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 8*2 1*1 1*1 8*0 diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT index f34c8de7a1..d560888c7d 100644 --- a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT +++ b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 100 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 100 +nbands 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 #Parameter (MD) -md_type nve -md_nstep 2 -estep_per_md 1 -md_dt 0.05 -md_restart 1 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_nstep 2 +estep_per_md 1 +md_dt 0.05 +md_restart 1 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 -read_file_dir restart -init_wfc file +read_file_dir restart +init_wfc file diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT index edf4a10824..0fe2a5ff75 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Accuracy) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 -td_propagator 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 +td_propagator 1 diff --git a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT index 50b3e21f39..77d676e237 100644 --- a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT +++ b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT @@ -1,50 +1,50 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 -ecutwfc 20 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Accuracy) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 1 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trape_freq 1.60 -td_trape_phase 0.0 -td_trape_t1 1875 -td_trape_t2 5625 -td_trape_t3 7500 -td_trape_amp 2.74 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 1 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trape_freq 1.60 +td_trape_phase 0.0 +td_trape_t1 1875 +td_trape_t2 5625 +td_trape_t3 7500 +td_trape_amp 2.74 diff --git a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT index db7bc89d3a..880ce9901d 100644 --- a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT +++ b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT @@ -1,49 +1,49 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -ecutwfc 20 -nbands 5 +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +ecutwfc 20 +nbands 5 #Parameter (Electronic Structure) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 2 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trigo_freq1 1.164656 -td_trigo_freq2 0.029116 -td_trigo_phase1 0.0 -td_trigo_phase2 0.0 -td_trigo_amp 1.50 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 2 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trigo_freq1 1.164656 +td_trigo_freq2 0.029116 +td_trigo_phase1 0.0 +td_trigo_phase2 0.0 +td_trigo_amp 1.50 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT index 52fb355cfe..667f555469 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT @@ -1,49 +1,49 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -calculation md -esolver_type tddft -basis_type lcao -gamma_only 0 -nbands 5 -ecutwfc 20 +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation md +esolver_type tddft +basis_type lcao +gamma_only 0 +nbands 5 +ecutwfc 20 #Parameter (Accuracy) -scf_nmax 50 +scf_nmax 50 -ks_solver scalapack_gvx +ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 #Parameter (MD) -md_type nve -md_nstep 4 -estep_per_md 1 -md_dt 0.05 -init_vel 1 +md_type nve +md_nstep 4 +estep_per_md 1 +md_dt 0.05 +init_vel 1 #Parameter (External Field) -td_vext 1 -td_vext_dire 1 -td_stype 1 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_vext 1 +td_vext_dire 1 +td_stype 1 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 #Parameter (Output) -out_current 1 +out_current 1 diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT index 099ad8be4c..2ac1a015f0 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 1 # 1: velocity gauge -td_ttype 0 # Gaussian type potential -td_tstart 1 # the step electric field starts -td_tend 2 # the step electric field ends -td_gauss_freq 0.32 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 1 -td_gauss_amp 0.01 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 1 # 1: velocity gauge +td_ttype 0 # Gaussian type potential +td_tstart 1 # the step electric field starts +td_tend 2 # the step electric field ends +td_gauss_freq 0.32 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 1 +td_gauss_amp 0.01 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -ks_solver scalapack_gvx - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +ks_solver scalapack_gvx + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT index b562b3e03a..dd533ca95f 100644 --- a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 1 -estep_per_md 10 -td_dt 0.005 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 1 +estep_per_md 10 +td_dt 0.005 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 2 # 2: hybrid gauge -td_ttype 3 # Heaviside type potential -td_tstart 1 # the step electric field starts -td_tend 10 # the step electric field ends -td_heavi_t0 3 -td_heavi_amp 0.05 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 2 # 2: hybrid gauge +td_ttype 3 # Heaviside type potential +td_tstart 1 # the step electric field starts +td_tend 10 # the step electric field ends +td_heavi_t0 3 +td_heavi_amp 0.05 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -ks_solver scalapack_gvx - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +ks_solver scalapack_gvx + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT b/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT index 99a517e9d9..3116118f0d 100644 --- a/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT +++ b/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 -init_wfc random +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 +init_wfc random -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands_sto 10 +nbands_sto 10 -nche_sto 120 -seed_sto -20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto -20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT b/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT index b77a0ebafc..e9c189cb6e 100644 --- a/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT +++ b/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT b/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT index 6a7b12a9e0..63800c64be 100644 --- a/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT +++ b/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 5 -nbands_sto 10 +nbands 5 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/04_PW_SDFT_ALL/INPUT b/tests/06_SDFT/04_PW_SDFT_ALL/INPUT index 3b1ae838aa..dc0dba9e8b 100644 --- a/tests/06_SDFT/04_PW_SDFT_ALL/INPUT +++ b/tests/06_SDFT/04_PW_SDFT_ALL/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -emax_sto 23.5079108951 -emin_sto -4.40353816868 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +emax_sto 23.5079108951 +emin_sto -4.40353816868 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT b/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT index bd98327e54..857fcab3e7 100644 --- a/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT +++ b/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT @@ -1,41 +1,41 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 1 +suffix autotest +calculation md +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_stress 1 -cal_force 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_stress 1 +cal_force 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 4 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 4 +init_vel 1 diff --git a/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT index f87bca6141..2c8f0cb7d5 100644 --- a/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT +++ b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT @@ -1,41 +1,41 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 1 +suffix autotest +calculation md +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 5 -nbands_sto 10 +nbands 5 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 4 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 4 +init_vel 1 diff --git a/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT b/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT index 9ba59243ec..56c09692b2 100644 --- a/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT +++ b/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 1 +suffix autotest +calculation md +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 90 -seed_sto 20000 -emax_sto 23.5079108951 -emin_sto -4.40353816868 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 90 +seed_sto 20000 +emax_sto 23.5079108951 +emin_sto -4.40353816868 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 3 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 3 +init_vel 1 diff --git a/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT index 29c0f4e647..a2a137f049 100644 --- a/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT +++ b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 2 +kpar 2 +bndpar 2 -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-7 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT index 73dfe5798e..258722bf05 100644 --- a/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT +++ b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 3 -nbands_sto all +nbands 3 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT index 52ec558c61..05687aebe1 100644 --- a/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT +++ b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -bndpar 2 +bndpar 2 -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT index 73ce0b7514..a4598104a5 100644 --- a/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT +++ b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -bndpar 2 +bndpar 2 -nbands 5 -nbands_sto 10 +nbands 5 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT index dc7807efb9..be527289f8 100644 --- a/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT +++ b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -ks_solver bpcg -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +ks_solver bpcg +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -bndpar 2 +bndpar 2 -nbands 5 -nbands_sto 11 +nbands 5 +nbands_sto 11 -nche_sto 120 -seed_sto 20000 -kpar 1 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 1 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT index f9832d5a23..d2c23a23f2 100644 --- a/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT +++ b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 diff --git a/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT index f720f7b1e8..b9d05e13a6 100644 --- a/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT +++ b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT @@ -1,38 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 -symmetry 0 -pseudo_dir ../../PP_ORB -pw_seed 1 +symmetry 0 +pseudo_dir ../../PP_ORB +pw_seed 1 -nbands 10 -nbands_sto 10 +nbands 10 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -kpar 2 -bndpar 2 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +kpar 2 +bndpar 2 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT index b02d063237..8739418300 100644 --- a/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT +++ b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT @@ -1,36 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto 10 +nbands 0 +nbands_sto 10 -nche_sto 120 -seed_sto 20000 -bndpar 2 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +bndpar 2 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - +mixing_type broyden +mixing_beta 0.4 diff --git a/tests/06_SDFT/16_PW_KG_100/INPUT b/tests/06_SDFT/16_PW_KG_100/INPUT index a51bb74d94..da5ce4d012 100644 --- a/tests/06_SDFT/16_PW_KG_100/INPUT +++ b/tests/06_SDFT/16_PW_KG_100/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft +suffix autotest +calculation scf +esolver_type sdft -nbands 100 -nbands_sto 0 #execute KSDFT -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 +nbands 100 +nbands_sto 0 #execute KSDFT +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 0 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 0 diff --git a/tests/06_SDFT/17_PW_NLKG_100/INPUT b/tests/06_SDFT/17_PW_NLKG_100/INPUT index 06d7f7c673..7480e08c5b 100644 --- a/tests/06_SDFT/17_PW_NLKG_100/INPUT +++ b/tests/06_SDFT/17_PW_NLKG_100/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 100 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 +nbands 100 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_smear 2 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 1 +cal_cond 1 +cond_smear 2 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 1 diff --git a/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT b/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT index 7427b20472..94bac3bd35 100644 --- a/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT +++ b/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf +suffix autotest +calculation nscf -nbands 100 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 -read_file_dir ./ -init_chg file +nbands 100 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 +read_file_dir ./ +init_chg file #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 0 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 0 diff --git a/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT b/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT index 3e5e9202bb..e609be5466 100644 --- a/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT +++ b/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT @@ -1,45 +1,45 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 - -nbands 10 -nbands_sto 10 -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -pw_seed 1 -symmetry 1 -kpar 1 -bndpar 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 + +nbands 10 +nbands_sto 10 +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +pw_seed 1 +symmetry 1 +kpar 1 +bndpar 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 - -out_dos 1 -dos_emin_ev -20 -dos_emax_ev 100 -dos_edelta_ev 0.1 -dos_sigma 4 -dos_nche 240 -npart_sto 2 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 + +out_dos 1 +dos_emin_ev -20 +dos_emax_ev 100 +dos_edelta_ev 0.1 +dos_sigma 4 +dos_nche 240 +npart_sto 2 diff --git a/tests/06_SDFT/20_PW_SDOS_MALL/INPUT b/tests/06_SDFT/20_PW_SDOS_MALL/INPUT index acf7d5265d..d8a9bf4a6b 100644 --- a/tests/06_SDFT/20_PW_SDOS_MALL/INPUT +++ b/tests/06_SDFT/20_PW_SDOS_MALL/INPUT @@ -1,44 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf -esolver_type sdft -method_sto 1 - -nbands 10 -nbands_sto all -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 -bndpar 2 +suffix autotest +calculation nscf +esolver_type sdft +method_sto 1 + +nbands 10 +nbands_sto all +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 +bndpar 2 #Parameters (2.Iteration) -ecutwfc 20 -read_file_dir ./ -init_chg file +ecutwfc 20 +read_file_dir ./ +init_chg file #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 - -out_dos 1 -dos_emin_ev -20 -dos_emax_ev 100 -dos_edelta_ev 0.1 -dos_sigma 4 -dos_nche 240 - +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 + +out_dos 1 +dos_emin_ev -20 +dos_emax_ev 100 +dos_edelta_ev 0.1 +dos_sigma 4 +dos_nche 240 diff --git a/tests/06_SDFT/21_PW_SKG_10D10S/INPUT b/tests/06_SDFT/21_PW_SKG_10D10S/INPUT index 7659e98ff6..5ad3ef4e69 100644 --- a/tests/06_SDFT/21_PW_SKG_10D10S/INPUT +++ b/tests/06_SDFT/21_PW_SKG_10D10S/INPUT @@ -1,46 +1,46 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf -esolver_type sdft -method_sto 2 +suffix autotest +calculation nscf +esolver_type sdft +method_sto 2 -nbands 10 -nbands_sto 10 -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -pw_seed 1 -symmetry 1 -kpar 2 -bndpar 2 -out_chg 0 -init_chg file -read_file_dir ./ +nbands 10 +nbands_sto 10 +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +pw_seed 1 +symmetry 1 +kpar 2 +bndpar 2 +out_chg 0 +init_chg file +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 0 -symmetry_prec 1e-5 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 0 +symmetry_prec 1e-5 diff --git a/tests/06_SDFT/22_PW_SKG_ALL/INPUT b/tests/06_SDFT/22_PW_SKG_ALL/INPUT index e2201f982a..c28d1d9335 100644 --- a/tests/06_SDFT/22_PW_SKG_ALL/INPUT +++ b/tests/06_SDFT/22_PW_SKG_ALL/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -nbands 0 -nbands_sto all -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 1 -bndpar 2 +nbands 0 +nbands_sto all +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 1 +bndpar 2 #Parameters (2.Iteration) -ecutwfc 5 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 16 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 0 -cond_nonlocal 0 +cal_cond 1 +cond_fwhm 16 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 0 +cond_nonlocal 0 diff --git a/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT b/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT index 0c5e85cc6d..502e54e1c9 100644 --- a/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT +++ b/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 -nbands 10 -nbands_sto 10 -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -pw_seed 1 -symmetry 1 -kpar 1 -bndpar 2 -out_chg 0 -read_file_dir ./ +nbands 10 +nbands_sto 10 +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +pw_seed 1 +symmetry 1 +kpar 1 +bndpar 2 +out_chg 0 +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 5 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 5 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 20 -cond_dw 0.02 -cond_dt 0.237464 -cond_dtbatch 4 -cond_nonlocal 1 -symmetry_prec 1e-5 +cal_cond 1 +cond_fwhm 8 +cond_wcut 20 +cond_dw 0.02 +cond_dt 0.237464 +cond_dtbatch 4 +cond_nonlocal 1 +symmetry_prec 1e-5 diff --git a/tests/07_OFDFT/01_OF_OP_CG1/INPUT b/tests/07_OFDFT/01_OF_OP_CG1/INPUT index f0b98a58a6..18c42c7691 100644 --- a/tests/07_OFDFT/01_OF_OP_CG1/INPUT +++ b/tests/07_OFDFT/01_OF_OP_CG1/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method cg1 -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic wt +of_method cg1 +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/02_OF_OP_CG2/INPUT b/tests/07_OFDFT/02_OF_OP_CG2/INPUT index c80a4a1f96..b020c023df 100644 --- a/tests/07_OFDFT/02_OF_OP_CG2/INPUT +++ b/tests/07_OFDFT/02_OF_OP_CG2/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method cg2 -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic wt +of_method cg2 +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/03_OF_OP_TN/INPUT b/tests/07_OFDFT/03_OF_OP_TN/INPUT index 0374036b70..17786c5ffb 100644 --- a/tests/07_OFDFT/03_OF_OP_TN/INPUT +++ b/tests/07_OFDFT/03_OF_OP_TN/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/04_OF_KE_CPN5/INPUT b/tests/07_OFDFT/04_OF_KE_CPN5/INPUT index e92ee00849..bb013c5c6b 100644 --- a/tests/07_OFDFT/04_OF_KE_CPN5/INPUT +++ b/tests/07_OFDFT/04_OF_KE_CPN5/INPUT @@ -1,28 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft -ntype 1 -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 +suffix autotest +calculation scf +esolver_type ofdft +ntype 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 200 +ecutwfc 20 +scf_nmax 200 #OFDFT -of_kinetic cpn5 -of_method tn -of_conv energy -of_tole 2e-6 -of_full_pw 1 -of_full_pw_dim 0 +of_kinetic cpn5 +of_method tn +of_conv energy +of_tole 2e-6 +of_full_pw 1 +of_full_pw_dim 0 #Parameters (3.Basis) -basis_type pw -of_ml_device cpu +basis_type pw +of_ml_device cpu # of_ml_feg 3 # of_ml_nkernel 5 # of_ml_chi_xi 0.6 0.8 1.0 1.5 3.0 diff --git a/tests/07_OFDFT/05_OF_KE_LKT/INPUT b/tests/07_OFDFT/05_OF_KE_LKT/INPUT index f1c65473a4..1e74214c75 100644 --- a/tests/07_OFDFT/05_OF_KE_LKT/INPUT +++ b/tests/07_OFDFT/05_OF_KE_LKT/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic lkt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic lkt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/06_OF_KE_MPN/INPUT b/tests/07_OFDFT/06_OF_KE_MPN/INPUT index aca1a6227d..e846e2ce17 100644 --- a/tests/07_OFDFT/06_OF_KE_MPN/INPUT +++ b/tests/07_OFDFT/06_OF_KE_MPN/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 100 -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE +ecutwfc 20 +scf_nmax 100 +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE #Parameters (3.Basis) -basis_type pw +basis_type pw #OFDFT -of_kinetic mpn -of_ml_device cpu +of_kinetic mpn +of_ml_device cpu #of_ml_chi_xi 1 #of_ml_chi_p 0.2 @@ -31,4 +31,4 @@ of_ml_device cpu #of_ml_tanhxi_nl 1 #of_ml_tanhp 1 #of_ml_tanhp_nl 1 -#of_ml_feg 3 \ No newline at end of file +#of_ml_feg 3 diff --git a/tests/07_OFDFT/07_OF_KE_TF/INPUT b/tests/07_OFDFT/07_OF_KE_TF/INPUT index 9f4014c61b..d3b3c66845 100644 --- a/tests/07_OFDFT/07_OF_KE_TF/INPUT +++ b/tests/07_OFDFT/07_OF_KE_TF/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic tf -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic tf +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/08_OF_KE_TF+/INPUT b/tests/07_OFDFT/08_OF_KE_TF+/INPUT index 2371599920..e8a9f2c126 100644 --- a/tests/07_OFDFT/08_OF_KE_TF+/INPUT +++ b/tests/07_OFDFT/08_OF_KE_TF+/INPUT @@ -1,30 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic tf+ -of_vw_weight 0.111111111 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic tf+ +of_vw_weight 0.111111111 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/09_OF_KE_WT/INPUT b/tests/07_OFDFT/09_OF_KE_WT/INPUT index c5ddddea3c..457d4ac9a5 100644 --- a/tests/07_OFDFT/09_OF_KE_WT/INPUT +++ b/tests/07_OFDFT/09_OF_KE_WT/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/10_OF_KE_vW/INPUT b/tests/07_OFDFT/10_OF_KE_vW/INPUT index 6f2fa257d0..7bbbf196ef 100644 --- a/tests/07_OFDFT/10_OF_KE_vW/INPUT +++ b/tests/07_OFDFT/10_OF_KE_vW/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_nmax 50 +ecutwfc 60 +scf_nmax 50 #OFDFT -of_kinetic vw -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic vw +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/11_OF_TF_weight/INPUT b/tests/07_OFDFT/11_OF_TF_weight/INPUT index 09e0eac947..f0648b5acb 100644 --- a/tests/07_OFDFT/11_OF_TF_weight/INPUT +++ b/tests/07_OFDFT/11_OF_TF_weight/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_tf_weight 1.1 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_tf_weight 1.1 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/12_OF_WT_HOLD/INPUT b/tests/07_OFDFT/12_OF_WT_HOLD/INPUT index 575db79b70..16edfaa168 100644 --- a/tests/07_OFDFT/12_OF_WT_HOLD/INPUT +++ b/tests/07_OFDFT/12_OF_WT_HOLD/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 -of_hold_rho0 1 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 +of_hold_rho0 1 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/13_OF_WT_RHO0/INPUT b/tests/07_OFDFT/13_OF_WT_RHO0/INPUT index f1d8e39f85..6477d95707 100644 --- a/tests/07_OFDFT/13_OF_WT_RHO0/INPUT +++ b/tests/07_OFDFT/13_OF_WT_RHO0/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 -of_wt_rho0 1 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 +of_wt_rho0 1 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT b/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT index e052c49bd3..932ba0616d 100644 --- a/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT +++ b/tests/07_OFDFT/14_OF_WT_alphabeta/INPUT @@ -1,30 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_wt_alpha 0.9333333333333333 -of_wt_beta 0.7333333333333333 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_wt_alpha 0.9333333333333333 +of_wt_beta 0.7333333333333333 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/15_OF_WT_readKernel/INPUT b/tests/07_OFDFT/15_OF_WT_readKernel/INPUT index 7c1c1d4771..afd5fd2b52 100644 --- a/tests/07_OFDFT/15_OF_WT_readKernel/INPUT +++ b/tests/07_OFDFT/15_OF_WT_readKernel/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 -of_read_kernel 1 -of_kernel_file kernel.txt +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 +of_read_kernel 1 +of_kernel_file kernel.txt #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/16_OF_vW_weight/INPUT b/tests/07_OFDFT/16_OF_vW_weight/INPUT index acf01a7db8..cf56a13509 100644 --- a/tests/07_OFDFT/16_OF_vW_weight/INPUT +++ b/tests/07_OFDFT/16_OF_vW_weight/INPUT @@ -1,29 +1,28 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_vw_weight 1.1 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_vw_weight 1.1 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/17_OF_CO_Energy/INPUT b/tests/07_OFDFT/17_OF_CO_Energy/INPUT index 33b054603f..54697e9f9e 100644 --- a/tests/07_OFDFT/17_OF_CO_Energy/INPUT +++ b/tests/07_OFDFT/17_OF_CO_Energy/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #cal_force 1 #test_force 1 #cal_stress 1 #test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-8 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-8 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/18_OF_CO_Potential/INPUT b/tests/07_OFDFT/18_OF_CO_Potential/INPUT index 2f0a158a2c..198927a4fa 100644 --- a/tests/07_OFDFT/18_OF_CO_Potential/INPUT +++ b/tests/07_OFDFT/18_OF_CO_Potential/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_nmax 50 +ecutwfc 30 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv potential -of_tolp 1e-7 +of_kinetic wt +of_method tn +of_conv potential +of_tolp 1e-7 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT b/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT index 6a05a0e796..e46298944d 100644 --- a/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT +++ b/tests/07_OFDFT/19_OF_FFT_fullpw_off/INPUT @@ -1,23 +1,22 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_nmax 50 +ecutwfc 30 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 0 +of_kinetic wt +of_method tn +of_full_pw 0 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT b/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT index 18bd998ada..3a12574499 100644 --- a/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT +++ b/tests/07_OFDFT/20_OF_FFT_fullpwdim_1/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT b/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT index ce92eb9a09..6e0db632dd 100644 --- a/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT +++ b/tests/07_OFDFT/21_OF_FFT_fullpwdim_2/INPUT @@ -1,24 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 2 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 2 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/22_OF_LibxcPBE/INPUT b/tests/07_OFDFT/22_OF_LibxcPBE/INPUT index a13b1bfaac..892e6b4906 100644 --- a/tests/07_OFDFT/22_OF_LibxcPBE/INPUT +++ b/tests/07_OFDFT/22_OF_LibxcPBE/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw +basis_type pw -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE \ No newline at end of file +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE diff --git a/tests/07_OFDFT/23_OF_LPS/INPUT b/tests/07_OFDFT/23_OF_LPS/INPUT index 1424de11fc..7f60d8c693 100644 --- a/tests/07_OFDFT/23_OF_LPS/INPUT +++ b/tests/07_OFDFT/23_OF_LPS/INPUT @@ -1,27 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB -pseudo_rcut 10 -nspin 1 -cal_force 1 -test_force 1 -cal_stress 1 -test_stress 1 +symmetry 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 10 +nspin 1 +cal_force 1 +test_force 1 +cal_stress 1 +test_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-10 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-10 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/07_OFDFT/24_OF_out_elf/INPUT b/tests/07_OFDFT/24_OF_out_elf/INPUT index 94b23cd9d1..ed5a839613 100644 --- a/tests/07_OFDFT/24_OF_out_elf/INPUT +++ b/tests/07_OFDFT/24_OF_out_elf/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_elf 1 +out_elf 1 diff --git a/tests/07_OFDFT/25_OF_MD_LDA/INPUT b/tests/07_OFDFT/25_OF_MD_LDA/INPUT index 8a37804625..f859f72dff 100644 --- a/tests/07_OFDFT/25_OF_MD_LDA/INPUT +++ b/tests/07_OFDFT/25_OF_MD_LDA/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type ofdft +suffix autotest +calculation md +esolver_type ofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw +basis_type pw -md_restart 0 -md_type nvt -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nvt +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT b/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT index e27257cee5..99034663a6 100644 --- a/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT +++ b/tests/07_OFDFT/26_OF_MD_LibxcPBE/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type ofdft +suffix autotest +calculation md +esolver_type ofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw +basis_type pw -md_restart 0 -md_type nvt -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nvt +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd -dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE +dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE diff --git a/tests/07_OFDFT/27_OF_CR_LDA/INPUT b/tests/07_OFDFT/27_OF_CR_LDA/INPUT index b7baed4110..1faf123ec6 100644 --- a/tests/07_OFDFT/27_OF_CR_LDA/INPUT +++ b/tests/07_OFDFT/27_OF_CR_LDA/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation cell-relax -esolver_type ofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 +suffix autotest +calculation cell-relax +esolver_type ofdft +pseudo_dir ../../PP_ORB +pseudo_rcut 16 #out_stru 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 100 +ecutwfc 20 +scf_nmax 100 #OFDFT -of_kinetic wt -of_method tn -of_full_pw 1 -of_full_pw_dim 1 +of_kinetic wt +of_method tn +of_full_pw 1 +of_full_pw_dim 1 #Parameters (3.Basis) -basis_type pw +basis_type pw -relax_nmax 5 +relax_nmax 5 diff --git a/tests/07_OFDFT/28_OF_KE_XWM/INPUT b/tests/07_OFDFT/28_OF_KE_XWM/INPUT index 50408c9273..c16f16cc03 100644 --- a/tests/07_OFDFT/28_OF_KE_XWM/INPUT +++ b/tests/07_OFDFT/28_OF_KE_XWM/INPUT @@ -1,26 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic xwm -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic xwm +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/29_OF_XWM_para/INPUT b/tests/07_OFDFT/29_OF_XWM_para/INPUT index b8d23401f2..c58ecba4ea 100644 --- a/tests/07_OFDFT/29_OF_XWM_para/INPUT +++ b/tests/07_OFDFT/29_OF_XWM_para/INPUT @@ -1,28 +1,27 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 -cal_force 1 -test_force 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 +cal_force 1 +test_force 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic xwm -of_xwm_rho_ref 0.01 -of_xwm_kappa 0.1 -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic xwm +of_xwm_rho_ref 0.01 +of_xwm_kappa 0.1 +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw - +basis_type pw diff --git a/tests/07_OFDFT/30_TDOFDFT_Al/INPUT b/tests/07_OFDFT/30_TDOFDFT_Al/INPUT index 6201da0767..8c5bc4f8b9 100644 --- a/tests/07_OFDFT/30_TDOFDFT_Al/INPUT +++ b/tests/07_OFDFT/30_TDOFDFT_Al/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type tdofdft +suffix autotest +calculation md +esolver_type tdofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic tf+ -of_method tn -of_full_pw 1 -of_full_pw_dim 1 -of_cd 0 +of_kinetic tf+ +of_method tn +of_full_pw 1 +of_full_pw_dim 1 +of_cd 0 #Parameters (3.Basis) -basis_type pw +basis_type pw -init_vel 1 +init_vel 1 -md_restart 0 -md_type nve -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nve +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT b/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT index 255850ba96..0e8a48f680 100644 --- a/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT +++ b/tests/07_OFDFT/31_TDOFDFT_Al_CD/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type tdofdft +suffix autotest +calculation md +esolver_type tdofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic tf+ -of_method tn -of_full_pw 1 -of_full_pw_dim 1 -of_cd 1 -of_mcd_alpha 1.0 +of_kinetic tf+ +of_method tn +of_full_pw 1 +of_full_pw_dim 1 +of_cd 1 +of_mcd_alpha 1.0 #Parameters (3.Basis) -basis_type pw +basis_type pw -init_vel 1 +init_vel 1 -md_restart 0 -md_type nve -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nve +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT b/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT index 4ed6311b27..cfccd2470f 100644 --- a/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT +++ b/tests/07_OFDFT/32_TDOFDFT_Al_mCD/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type tdofdft +suffix autotest +calculation md +esolver_type tdofdft -pseudo_dir ../../PP_ORB -pseudo_rcut 16 -cal_force 1 -cal_stress 1 +pseudo_dir ../../PP_ORB +pseudo_rcut 16 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 17 -scf_nmax 100 +ecutwfc 17 +scf_nmax 100 #OFDFT -of_kinetic tf+ -of_method tn -of_full_pw 1 -of_full_pw_dim 1 -of_cd 1 -of_mcd_alpha 2.0 +of_kinetic tf+ +of_method tn +of_full_pw 1 +of_full_pw_dim 1 +of_cd 1 +of_mcd_alpha 2.0 #Parameters (3.Basis) -basis_type pw +basis_type pw -init_vel 1 +init_vel 1 -md_restart 0 -md_type nve -md_nstep 3 -md_dt 0.25 -md_tfirst 58022.52706 -md_dumpfreq 10 -md_tfreq 1.08 -md_tchain 1 -nbspline 10 # be sure fft dimension is odd +md_restart 0 +md_type nve +md_nstep 3 +md_dt 0.25 +md_tfirst 58022.52706 +md_dumpfreq 10 +md_tfreq 1.08 +md_tchain 1 +nbspline 10 # be sure fft dimension is odd diff --git a/tests/07_OFDFT/33_OF_out_chg/INPUT b/tests/07_OFDFT/33_OF_out_chg/INPUT index f2e9b6a262..443eb7305c 100644 --- a/tests/07_OFDFT/33_OF_out_chg/INPUT +++ b/tests/07_OFDFT/33_OF_out_chg/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ofdft +suffix autotest +calculation scf +esolver_type ofdft -symmetry 1 -pseudo_dir ../../PP_ORB/ -pseudo_rcut 16 -nspin 1 +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 #OFDFT -of_kinetic wt -of_method tn -of_conv energy -of_tole 2e-6 +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_chg 1 \ No newline at end of file +out_chg 1 diff --git a/tests/08_EXX/01_GO_S1_HSE/INPUT b/tests/08_EXX/01_GO_S1_HSE/INPUT index 152ee6b330..81569c598f 100644 --- a/tests/08_EXX/01_GO_S1_HSE/INPUT +++ b/tests/08_EXX/01_GO_S1_HSE/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB # Force and Stress -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/02_GO_S2_HSE/INPUT b/tests/08_EXX/02_GO_S2_HSE/INPUT index c93a53a8ae..e68c466ca7 100644 --- a/tests/08_EXX/02_GO_S2_HSE/INPUT +++ b/tests/08_EXX/02_GO_S2_HSE/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -nspin 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB # Force and Stress -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/03_KP_S4_HSE/INPUT b/tests/08_EXX/03_KP_S4_HSE/INPUT index cd1ef415d8..56e2c0f499 100644 --- a/tests/08_EXX/03_KP_S4_HSE/INPUT +++ b/tests/08_EXX/03_KP_S4_HSE/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 0 -nspin 4 -lspinorb 1 -noncolin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry 0 +nspin 4 +lspinorb 1 +noncolin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB # Force and Stress -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT b/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT index a03bc062e8..80723d67a8 100644 --- a/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT +++ b/tests/08_EXX/04_GO_S1_HSE_loop0/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry -1 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation scf +symmetry -1 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 0 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 0 diff --git a/tests/08_EXX/05_GO_RE_HSE/INPUT b/tests/08_EXX/05_GO_RE_HSE/INPUT index 1232a8e0de..54ecd2a783 100644 --- a/tests/08_EXX/05_GO_RE_HSE/INPUT +++ b/tests/08_EXX/05_GO_RE_HSE/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -symmetry 0 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation relax +symmetry 0 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 -relax_nmax 2 +scf_nmax 100 +relax_nmax 2 #Parameters (5.LCAO) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (14.exx) -dft_functional hsE -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hsE +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/06_KP_MD_HSE/INPUT b/tests/08_EXX/06_KP_MD_HSE/INPUT index 327d987f4c..ce89ab2dde 100644 --- a/tests/08_EXX/06_KP_MD_HSE/INPUT +++ b/tests/08_EXX/06_KP_MD_HSE/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -symmetry 0 -nspin 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +calculation md +symmetry 0 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.PW) -ecutwfc 5 -scf_thr 1e-7 +ecutwfc 5 +scf_thr 1e-7 #Parameters (4.Relaxation) -scf_nmax 100 +scf_nmax 100 #Parameters (5.LCAO) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (6.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (7.Charge Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (9.Molecular dynamics) -md_type nve -md_nstep 3 -md_dt 1 -md_tfirst 300 +md_type nve +md_nstep 3 +md_dt 1 +md_tfirst 300 #Parameters (14.exx) -dft_functional hse -exx_pca_threshold 1E-1 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 diff --git a/tests/08_EXX/07_KP_CR_HSE/INPUT b/tests/08_EXX/07_KP_CR_HSE/INPUT index 27e3eb61d8..17e153ded6 100644 --- a/tests/08_EXX/07_KP_CR_HSE/INPUT +++ b/tests/08_EXX/07_KP_CR_HSE/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 -calculation cell-relax -relax_nmax 2 +calculation cell-relax +relax_nmax 2 #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/08_KP_HSE_symm/INPUT b/tests/08_EXX/08_KP_HSE_symm/INPUT index aa98760d7a..a3faa405e5 100644 --- a/tests/08_EXX/08_KP_HSE_symm/INPUT +++ b/tests/08_EXX/08_KP_HSE_symm/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -symmetry 1 -gamma_only 0 -nspin 1 +suffix autotest +symmetry 1 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf -cal_force 1 -cal_stress 1 +calculation scf +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-4 -exx_c_threshold 1E-4 -exx_v_threshold 1 -exx_dm_threshold 1E-4 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 3 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-4 +exx_c_threshold 1E-4 +exx_v_threshold 1 +exx_dm_threshold 1E-4 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/09_KP_HSE_comp/INPUT b/tests/08_EXX/09_KP_HSE_comp/INPUT index c1bcc5c5cc..ceea722e10 100644 --- a/tests/08_EXX/09_KP_HSE_comp/INPUT +++ b/tests/08_EXX/09_KP_HSE_comp/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -symmetry -1 -gamma_only 0 -nspin 1 +suffix autotest +symmetry -1 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-5 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-5 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hse -exx_real_number 0 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hse +exx_real_number 0 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/10_KP_HF/INPUT b/tests/08_EXX/10_KP_HF/INPUT index 9e7990ac1c..ea53e4110d 100644 --- a/tests/08_EXX/10_KP_HF/INPUT +++ b/tests/08_EXX/10_KP_HF/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -ntype 1 -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional hf -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional hf +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/11_KP_PBE0/INPUT b/tests/08_EXX/11_KP_PBE0/INPUT index fdf3f3c4db..9f35cbc982 100644 --- a/tests/08_EXX/11_KP_PBE0/INPUT +++ b/tests/08_EXX/11_KP_PBE0/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -ntype 1 -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional pbe0 -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional pbe0 +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/12_KP_OXC/INPUT b/tests/08_EXX/12_KP_OXC/INPUT index 1b3f014ab2..90aec1200f 100644 --- a/tests/08_EXX/12_KP_OXC/INPUT +++ b/tests/08_EXX/12_KP_OXC/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type broyden +mixing_beta 0.7 -out_mat_xc 1 -out_eband_terms 1 -ks_solver scalapack_gvx +out_mat_xc 1 +out_eband_terms 1 +ks_solver scalapack_gvx -dft_functional hse -exx_real_number 1 -exx_pca_threshold 1E-2 -exx_c_threshold 1E-2 -exx_v_threshold 1 -exx_dm_threshold 1E-2 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-2 +exx_c_threshold 1E-2 +exx_v_threshold 1 +exx_dm_threshold 1E-2 exx_ccp_rmesh_times 1 -exx_separate_loop 1 -exx_hybrid_step 1 +exx_separate_loop 1 +exx_hybrid_step 1 diff --git a/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT b/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT index 421c087953..4e2699a5b9 100644 --- a/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT +++ b/tests/08_EXX/13_NO_KP_CAMPBEH/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -ntype 1 -symmetry 0 -gamma_only 0 -nspin 1 +suffix autotest +ntype 1 +symmetry 0 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1E-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1E-7 +scf_nmax 100 -calculation scf +calculation scf #Parameters (3.Basis) -basis_type lcao -ks_solver genelpa +basis_type lcao +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden +mixing_type broyden #Parameters (7.Hybrid) -dft_functional cam_pbeh -exx_real_number 1 -exx_pca_threshold 1E-3 -exx_c_threshold 1E-3 -exx_v_threshold 1 -exx_dm_threshold 1E-3 -exx_ccp_rmesh_times 2 -exx_separate_loop 1 -exx_hybrid_step 2 +dft_functional cam_pbeh +exx_real_number 1 +exx_pca_threshold 1E-3 +exx_c_threshold 1E-3 +exx_v_threshold 1 +exx_dm_threshold 1E-3 +exx_ccp_rmesh_times 2 +exx_separate_loop 1 +exx_hybrid_step 2 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/08_EXX/51_GO_LR/INPUT b/tests/08_EXX/51_GO_LR/INPUT index 38476bd933..df3c352eb4 100644 --- a/tests/08_EXX/51_GO_LR/INPUT +++ b/tests/08_EXX/51_GO_LR/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-3 -scf_nmax 20 +ecutwfc 10 +scf_thr 1e-3 +scf_nmax 20 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 -lr_nstates 2 -xc_kernel lda -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 +lr_nstates 2 +xc_kernel lda +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 +nvirt 2 abs_wavelen_range 40 180 -abs_broadening 0.01 \ No newline at end of file +abs_broadening 0.01 diff --git a/tests/08_EXX/52_GO_LR_PBE/INPUT b/tests/08_EXX/52_GO_LR_PBE/INPUT index c2ddd36882..9641538f48 100644 --- a/tests/08_EXX/52_GO_LR_PBE/INPUT +++ b/tests/08_EXX/52_GO_LR_PBE/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-3 -scf_nmax 20 +ecutwfc 10 +scf_thr 1e-3 +scf_nmax 20 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 -lr_nstates 2 -xc_kernel pbe -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 +lr_nstates 2 +xc_kernel pbe +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 +nvirt 2 abs_wavelen_range 40 180 -abs_broadening 0.01 \ No newline at end of file +abs_broadening 0.01 diff --git a/tests/08_EXX/53_GO_LR_HF/INPUT b/tests/08_EXX/53_GO_LR_HF/INPUT index 05bfb23a1e..5fbb2944db 100644 --- a/tests/08_EXX/53_GO_LR_HF/INPUT +++ b/tests/08_EXX/53_GO_LR_HF/INPUT @@ -1,4 +1,4 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) suffix autotest pseudo_dir ../../../tests/PP_ORB @@ -12,10 +12,10 @@ nspin 2 ecutwfc 10 scf_thr 1e-7 scf_nmax 20 -exx_hybrid_step 1 +exx_hybrid_step 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao gamma_only 1 #Parameters (4.Smearing) @@ -28,21 +28,21 @@ mixing_beta 0.4 mixing_gg0 0 # DFT Funcitonal Hartree-Fock -dft_functional hf -exx_real_number 1 -exx_ccp_rmesh_times 1 +dft_functional hf +exx_real_number 1 +exx_ccp_rmesh_times 1 # Parameters of Linear Response TDDFT -lr_nstates 2 -xc_kernel hf -lr_solver dav -lr_thr 1e-2 -pw_diag_ndim 2 +lr_nstates 2 +xc_kernel hf +lr_solver dav +lr_thr 1e-2 +pw_diag_ndim 2 # energy solver for LR-TDDFT -esolver_type ks-lr +esolver_type ks-lr -nocc 4 -nvirt 2 +nocc 4 +nvirt 2 abs_wavelen_range 40 180 -abs_broadening 0.01 +abs_broadening 0.01 diff --git a/tests/08_EXX/54_GO_ULR_HF/INPUT b/tests/08_EXX/54_GO_ULR_HF/INPUT index 35b206c9b1..6c3da3549a 100644 --- a/tests/08_EXX/54_GO_ULR_HF/INPUT +++ b/tests/08_EXX/54_GO_ULR_HF/INPUT @@ -1,44 +1,44 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-7 -scf_nmax 20 -exx_hybrid_step 1 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 20 +exx_hybrid_step 1 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 -mixing_gg0 0 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 -dft_functional hf -exx_real_number 1 -exx_ccp_rmesh_times 1 +dft_functional hf +exx_real_number 1 +exx_ccp_rmesh_times 1 -lr_nstates 3 -xc_kernel hf -lr_solver lapack -lr_thr 1e-2 -lr_unrestricted 1 -pw_diag_ndim 2 +lr_nstates 3 +xc_kernel hf +lr_solver lapack +lr_thr 1e-2 +lr_unrestricted 1 +pw_diag_ndim 2 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 -nocc 2 +nvirt 2 +nocc 2 diff --git a/tests/08_EXX/55_KP_LR/INPUT b/tests/08_EXX/55_KP_LR/INPUT index 80f9424e8e..875aae1968 100644 --- a/tests/08_EXX/55_KP_LR/INPUT +++ b/tests/08_EXX/55_KP_LR/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB -calculation scf -nbands 6 -symmetry -1 -nspin 2 +suffix autotest +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +nbands 6 +symmetry -1 +nspin 2 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 10 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 +mixing_type pulay +mixing_beta 0.4 -lr_nstates 2 # for test/debug, you can try a smaller one like 2 -xc_kernel lda -lr_solver dav_subspace -lr_thr 1e-2 -pw_diag_ndim 4 +lr_nstates 2 # for test/debug, you can try a smaller one like 2 +xc_kernel lda +lr_solver dav_subspace +lr_thr 1e-2 +pw_diag_ndim 4 -esolver_type ks-lr +esolver_type ks-lr -nvirt 2 +nvirt 2 abs_wavelen_range 200 600 diff --git a/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT b/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT index 2c6eb8f995..c9d4452cd1 100644 --- a/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT +++ b/tests/09_DeePKS/01_NO_GO_deepks_scf/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -dft_functional lda +suffix autotest +calculation scf +dft_functional lda -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -cal_force 1 -cal_stress 1 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg diff --git a/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT b/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT index 755e2a11bd..835f957061 100644 --- a/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT +++ b/tests/09_DeePKS/02_NO_KP_deepks_scf/INPUT @@ -1,23 +1,22 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest +INPUT_PARAMETERS +calculation scf +suffix autotest -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 - -cal_force 1 -cal_stress 1 -deepks_out_labels 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 +cal_force 1 +cal_stress 1 +deepks_out_labels 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg diff --git a/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT b/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT index 8cb1526c4a..ab5322ec71 100644 --- a/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT +++ b/tests/09_DeePKS/03_NO_GO_deepks_md/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md +suffix autotest +calculation md -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 -mixing_restart 1e-3 -mixing_dmr 1 +basis_type lcao +gamma_only 1 +mixing_restart 1e-3 +mixing_dmr 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -cal_force 1 -cal_stress 1 +deepks_out_labels 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 -md_type nvt -md_nstep 2 -md_dt 1 -md_tfirst 300 -md_tfreq 0.025 -md_tchain 1 +md_type nvt +md_nstep 2 +md_dt 1 +md_tfirst 300 +md_tfreq 0.025 +md_tchain 1 diff --git a/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT b/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT index 1231091480..4064c9e606 100644 --- a/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT +++ b/tests/09_DeePKS/04_NO_KP_deepks_md/INPUT @@ -1,42 +1,42 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -dft_functional lda +suffix autotest +calculation md +dft_functional lda -nbands 12 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 12 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0.0 #Parameters (6.File) -deepks_out_labels 0 -deepks_scf 1 -cal_force 1 -cal_stress 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 0 +deepks_scf 1 +cal_force 1 +cal_stress 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -md_type nvt -md_nstep 2 -md_dt 1 -md_tfirst 300 -md_tfreq 0.025 -md_tchain 1 +md_type nvt +md_nstep 2 +md_dt 1 +md_tfirst 300 +md_tfreq 0.025 +md_tchain 1 diff --git a/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT b/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT index e2aae04685..f40c52235d 100644 --- a/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT +++ b/tests/09_DeePKS/05_NO_GO_deepks_nscf/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation nscf -dft_functional pbe +suffix autotest +calculation nscf +dft_functional pbe -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 -cal_force 1 -cal_stress 1 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -init_chg file -out_dos 1 +init_chg file +out_dos 1 diff --git a/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT b/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT index e5490d590f..0a095a7e64 100644 --- a/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT +++ b/tests/09_DeePKS/06_NO_KP_deepks_nscf/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS -calculation nscf -suffix autotest +INPUT_PARAMETERS +calculation nscf +suffix autotest -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -read_file_dir ./ -basis_type lcao -dft_functional pbe -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +read_file_dir ./ +basis_type lcao +dft_functional pbe +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 1 -cal_stress 1 -deepks_out_labels 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_out_labels 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -init_chg file -out_dos 1 \ No newline at end of file +init_chg file +out_dos 1 diff --git a/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT b/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT index d1cce921c3..4dc7e157c9 100644 --- a/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT +++ b/tests/09_DeePKS/07_NO_GO_deepks_relax/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -relax_method bfgs 2 -relax_nmax 10 -dft_functional pbe +suffix autotest +calculation relax +relax_method bfgs 2 +relax_nmax 10 +dft_functional pbe -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 5e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 5e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 -cal_force 1 -force_thr_ev 1e-4 -cal_stress 1 -stress_thr 1e-7 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_Si_135.ptg +cal_force 1 +force_thr_ev 1e-4 +cal_stress 1 +stress_thr 1e-7 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_Si_135.ptg diff --git a/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT b/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT index 64337f5fdd..6326955803 100644 --- a/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT +++ b/tests/09_DeePKS/08_NO_KP_deepks_relax/INPUT @@ -1,35 +1,35 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation relax -relax_method bfgs 2 -relax_nmax 10 -dft_functional pbe +suffix autotest +calculation relax +relax_method bfgs 2 +relax_nmax 10 +dft_functional pbe -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 -cal_force 1 -force_thr_ev 1e-4 -cal_stress 1 -stress_thr 1e-7 -deepks_scf 1 -deepks_out_labels 0 -deepks_model ../Model_ProjOrb/model_Si_135.ptg +cal_force 1 +force_thr_ev 1e-4 +cal_stress 1 +stress_thr 1e-7 +deepks_scf 1 +deepks_out_labels 0 +deepks_model ../Model_ProjOrb/model_Si_135.ptg diff --git a/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT b/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT index 244b250885..f3b2c8ad30 100644 --- a/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT +++ b/tests/09_DeePKS/09_NO_GO_deepks_basic/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -cal_force 1 -cal_stress 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 diff --git a/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT b/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT index 6b135bae84..500de565a9 100644 --- a/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT +++ b/tests/09_DeePKS/10_NO_KP_deepks_basic/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -calculation scf +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0.0 -nbands 18 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0.0 +nbands 18 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 1 -cal_stress 1 -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +cal_force 1 +cal_stress 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg diff --git a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT index e63ac26817..5e08a1b052 100644 --- a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT +++ b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf +INPUT_PARAMETERS +suffix autotest +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 1 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 1 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_out_labels 1 -deepks_bandgap 1 -deepks_band_range -1 0 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 1 +deepks_bandgap 1 +deepks_band_range -1 0 diff --git a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT index 0e5355765d..7ad7953278 100644 --- a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT +++ b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf +INPUT_PARAMETERS +suffix autotest +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 1 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 1 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_out_labels 1 -deepks_bandgap 2 -deepks_band_range -1 0 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 1 +deepks_bandgap 2 +deepks_band_range -1 0 diff --git a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT index a7293e9d74..9148f4eb20 100644 --- a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT +++ b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS -suffix autotest -calculation scf +INPUT_PARAMETERS +suffix autotest +calculation scf -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 35 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -dft_functional lda -gamma_only 1 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 35 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +dft_functional lda +gamma_only 1 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_out_labels 1 -deepks_bandgap 3 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_out_labels 1 +deepks_bandgap 3 diff --git a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT index 9437c80975..79614a455e 100644 --- a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT +++ b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +calculation scf +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_out_labels 1 -deepks_bandgap 1 -deepks_band_range -1 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -symmetry_prec 1e-5 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_out_labels 1 +deepks_bandgap 1 +deepks_band_range -1 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +symmetry_prec 1e-5 diff --git a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT index a3c4638b6f..f9950dff40 100644 --- a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT +++ b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +calculation scf +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_out_labels 1 -deepks_bandgap 2 -deepks_band_range -1 0 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -symmetry_prec 1e-5 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_out_labels 1 +deepks_bandgap 2 +deepks_band_range -1 0 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +symmetry_prec 1e-5 diff --git a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT index a1db172bb7..955195a853 100644 --- a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT +++ b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS -calculation scf -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +INPUT_PARAMETERS +calculation scf +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -ecutwfc 50 -scf_thr 1e-06 -scf_nmax 35 -basis_type lcao -dft_functional lda -gamma_only 0 -mixing_type broyden -mixing_beta 0.8 -smearing_method gaussian -smearing_sigma 0.02 +ecutwfc 50 +scf_thr 1e-06 +scf_nmax 35 +basis_type lcao +dft_functional lda +gamma_only 0 +mixing_type broyden +mixing_beta 0.8 +smearing_method gaussian +smearing_sigma 0.02 -cal_force 0 -cal_stress 0 -deepks_scf 1 -deepks_out_labels 1 -deepks_bandgap 3 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -symmetry_prec 1e-5 +cal_force 0 +cal_stress 0 +deepks_scf 1 +deepks_out_labels 1 +deepks_bandgap 3 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +symmetry_prec 1e-5 diff --git a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT index 097b3e525b..55dc3c779f 100644 --- a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT +++ b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 1 diff --git a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT index 5b25697bfc..99eea24f4d 100644 --- a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT +++ b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 2 diff --git a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT index 097b3e525b..55dc3c779f 100644 --- a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT +++ b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 1 diff --git a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT index 5b25697bfc..99eea24f4d 100644 --- a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT +++ b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta 2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta 2 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT index ca4032ee9d..4b0fc9e328 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -1 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT index be2febd2d5..c5abc4ae5d 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -2 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT index ca4032ee9d..4b0fc9e328 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -1 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -1 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT index be2febd2d5..c5abc4ae5d 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/INPUT @@ -1,32 +1,32 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 1 -deepks_scf 1 -deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg -deepks_v_delta -2 +deepks_out_labels 1 +deepks_scf 1 +deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg +deepks_v_delta -2 diff --git a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT index 5a6f3b87f4..453b17fec4 100644 --- a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT +++ b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 5e-3 #relatively large to avoid many steps -scf_nmax 50 +ecutwfc 50 +scf_thr 5e-3 #relatively large to avoid many steps +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0 #Parameters (6.File) -deepks_out_labels 1 +deepks_out_labels 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -deepks_out_freq_elec 1 +deepks_out_freq_elec 1 -dft_functional pbe -deepks_out_base lda +dft_functional pbe +deepks_out_base lda diff --git a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT index f2687c0e2b..ab5b0e47b3 100644 --- a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT +++ b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 5e-3 #relatively large to avoid many steps -scf_nmax 50 +ecutwfc 50 +scf_thr 5e-3 #relatively large to avoid many steps +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 -mixing_gg0 0 +mixing_type broyden +mixing_beta 0.8 +mixing_gg0 0 #Parameters (6.File) -deepks_out_labels 1 +deepks_out_labels 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -deepks_out_freq_elec 1 +deepks_out_freq_elec 1 -dft_functional pbe -deepks_out_base lda +dft_functional pbe +deepks_out_base lda diff --git a/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT b/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT index 9da98259c2..49bb547731 100644 --- a/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT +++ b/tests/09_DeePKS/27_NO_GO_deepks_out_2/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 1 +basis_type lcao +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 2 +deepks_out_labels 2 -deepks_bandgap 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_bandgap 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -dft_functional lda \ No newline at end of file +dft_functional lda diff --git a/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT b/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT index 253a2b4a00..c9ab42909d 100644 --- a/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT +++ b/tests/09_DeePKS/28_NO_KP_deepks_out_2/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao -gamma_only 0 +basis_type lcao +gamma_only 0 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.8 +mixing_type broyden +mixing_beta 0.8 #Parameters (6.File) -deepks_out_labels 2 +deepks_out_labels 2 -deepks_bandgap 1 -deepks_v_delta 1 -cal_force 1 -cal_stress 1 +deepks_bandgap 1 +deepks_v_delta 1 +cal_force 1 +cal_stress 1 -dft_functional lda \ No newline at end of file +dft_functional lda diff --git a/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT b/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT index c0676b867b..3cf927acfa 100644 --- a/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT +++ b/tests/09_DeePKS/97_PW_ORB_deepks_s/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation gen_bessel -pseudo_dir ../../PP_ORB +suffix autotest +calculation gen_bessel +pseudo_dir ../../PP_ORB -nbands 6 -symmetry 0 +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 1 -bessel_descriptor_lmax 0 -bessel_descriptor_rcut 2.0 +deepks_out_labels 1 +bessel_descriptor_lmax 0 +bessel_descriptor_rcut 2.0 diff --git a/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT b/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT index 93595ffd33..39b2060b46 100644 --- a/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT +++ b/tests/09_DeePKS/98_PW_ORB_deepks_p/INPUT @@ -1,30 +1,30 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation gen_bessel -pseudo_dir ../../PP_ORB +suffix autotest +calculation gen_bessel +pseudo_dir ../../PP_ORB -nbands 6 -symmetry 0 +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 1 -bessel_descriptor_lmax 1 -bessel_descriptor_rcut 2.0 +deepks_out_labels 1 +bessel_descriptor_lmax 1 +bessel_descriptor_rcut 2.0 diff --git a/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT b/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT index 8cd4bf65e4..7126cc9cba 100644 --- a/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT +++ b/tests/09_DeePKS/99_PW_ORB_deepks_d/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation gen_bessel -pseudo_dir ../../PP_ORB -nbands 6 -symmetry 0 +suffix autotest +calculation gen_bessel +pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw -gamma_only 1 +basis_type pw +gamma_only 1 #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.1 +smearing_method gaussian +smearing_sigma 0.1 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.File) -deepks_out_labels 1 -bessel_descriptor_lmax 2 -bessel_descriptor_rcut 2 +deepks_out_labels 1 +bessel_descriptor_lmax 2 +bessel_descriptor_rcut 2 diff --git a/tests/09_DeePKS/NO_GO_deepks_UT/INPUT b/tests/09_DeePKS/NO_GO_deepks_UT/INPUT index 9c968267b4..48df2b805f 100644 --- a/tests/09_DeePKS/NO_GO_deepks_UT/INPUT +++ b/tests/09_DeePKS/NO_GO_deepks_UT/INPUT @@ -1 +1 @@ -gamma_only_local 1 +gamma_only_local 1 diff --git a/tests/09_DeePKS/NO_KP_deepks_UT/INPUT b/tests/09_DeePKS/NO_KP_deepks_UT/INPUT index 55e72abe77..60ccf4b955 100644 --- a/tests/09_DeePKS/NO_KP_deepks_UT/INPUT +++ b/tests/09_DeePKS/NO_KP_deepks_UT/INPUT @@ -1 +1 @@ -gamma_only_local 0 +gamma_only_local 0 diff --git a/tests/10_others/01_NP_KP_sp/INPUT b/tests/10_others/01_NP_KP_sp/INPUT index 86c88a85ef..d17654450a 100644 --- a/tests/10_others/01_NP_KP_sp/INPUT +++ b/tests/10_others/01_NP_KP_sp/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao_in_pw -ks_solver lapack +basis_type lcao_in_pw +ks_solver lapack #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/10_others/02_NP_KP_spd/INPUT b/tests/10_others/02_NP_KP_spd/INPUT index 86c88a85ef..d17654450a 100644 --- a/tests/10_others/02_NP_KP_spd/INPUT +++ b/tests/10_others/02_NP_KP_spd/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao_in_pw -ks_solver lapack +basis_type lcao_in_pw +ks_solver lapack #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/10_others/03_Neighbors/INPUT b/tests/10_others/03_Neighbors/INPUT index 6e205ba58f..4c1806df76 100644 --- a/tests/10_others/03_Neighbors/INPUT +++ b/tests/10_others/03_Neighbors/INPUT @@ -1,34 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB #nbands 40 -gamma_only 0 +gamma_only 0 -calculation test_neighbour -symmetry 0 +calculation test_neighbour +symmetry 0 #test_force 1 -relax_nmax 1 -force_thr_ev 0.001 -out_level ie -relax_method cg +relax_nmax 1 +force_thr_ev 0.001 +out_level ie +relax_method cg -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 #Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 100 #Parameters (LCAO) -basis_type lcao -chg_extrap second-order -out_dm 0 - -mixing_type broyden -mixing_beta 0.4 -mixing_ndim 5 +basis_type lcao +chg_extrap second-order +out_dm 0 +mixing_type broyden +mixing_beta 0.4 +mixing_ndim 5 diff --git a/tests/10_others/04_RDMFT_Si2/INPUT b/tests/10_others/04_RDMFT_Si2/INPUT index fcbc78adfa..b918a57737 100644 --- a/tests/10_others/04_RDMFT_Si2/INPUT +++ b/tests/10_others/04_RDMFT_Si2/INPUT @@ -1,33 +1,33 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-5 -scf_nmax 100 -cal_force 0 -cal_stress 0 +ecutwfc 50 +scf_thr 1e-5 +scf_nmax 100 +cal_force 0 +cal_stress 0 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_gg0 0 +mixing_type broyden +mixing_gg0 0 #mixing_beta 0.3 #gamma_only 1 -ks_solver genelpa +ks_solver genelpa #Parameters (6.rdmft) -rdmft 1 +rdmft 1 #dft_functional cwp22 #exx_hse_omega 0.33 #rdmft_power_alpha 0.656 diff --git a/tests/10_others/05_Alllog_filename/INPUT b/tests/10_others/05_Alllog_filename/INPUT index d3d4eb764d..ba620ac521 100644 --- a/tests/10_others/05_Alllog_filename/INPUT +++ b/tests/10_others/05_Alllog_filename/INPUT @@ -1,21 +1,21 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type ksdft -md_type nve -md_nstep 4 -symmetry -1 +suffix autotest +calculation md +esolver_type ksdft +md_type nve +md_nstep 4 +symmetry -1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-5 -scf_nmax 100 +ecutwfc 50 +scf_thr 1e-5 +scf_nmax 100 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 -out_alllog 1 +out_alllog 1 diff --git a/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT b/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT index 3a699bcf22..6893f16476 100644 --- a/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT +++ b/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 -bndpar 2 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 +bndpar 2 #Parameters (LCAO) -basis_type pw -ks_solver bpcg -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver bpcg +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -pw_seed 1 -diago_smooth_ethr 1 -use_k_continuity 1 +pw_seed 1 +diago_smooth_ethr 1 +use_k_continuity 1 diff --git a/tests/11_PW_GPU/002_PW_CG_GPU/INPUT b/tests/11_PW_GPU/002_PW_CG_GPU/INPUT index 923b76aa0b..ddcae1a01b 100644 --- a/tests/11_PW_GPU/002_PW_CG_GPU/INPUT +++ b/tests/11_PW_GPU/002_PW_CG_GPU/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/003_PW_DA_GPU/INPUT b/tests/11_PW_GPU/003_PW_DA_GPU/INPUT index 52446a770d..88f756cdd8 100644 --- a/tests/11_PW_GPU/003_PW_DA_GPU/INPUT +++ b/tests/11_PW_GPU/003_PW_DA_GPU/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver dav -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver dav +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/INPUT b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT index eaceb2ad98..a7a490e410 100644 --- a/tests/11_PW_GPU/004_PW_DS_GPU/INPUT +++ b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT @@ -1,33 +1,33 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver dav_subspace -device gpu -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver dav_subspace +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT b/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT index 005b9ec1ff..1575267872 100644 --- a/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT +++ b/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT @@ -1,34 +1,34 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie -smearing_method gaussian -smearing_sigma 0.02 +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 #Parameters (3.PW) -ecutwfc 40 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 #Parameters (LCAO) -basis_type pw -ks_solver cg -device gpu -precision single -chg_extrap second-order -pw_diag_thr 0.00001 +basis_type pw +ks_solver cg +device gpu +precision single +chg_extrap second-order +pw_diag_thr 0.00001 -cal_force 1 +cal_force 1 #test_force 1 -cal_stress 1 +cal_stress 1 #test_stress 1 -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT b/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT index bd85c845f0..0636b58b9f 100644 --- a/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT +++ b/tests/11_PW_GPU/006_PW_get_wf_GPU/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 0 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 0 +pseudo_dir ../../PP_ORB -device gpu -init_wfc random +device gpu +init_wfc random #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_norm 1*1 +out_wfc_norm 1*1 -pw_seed 1 +pw_seed 1 diff --git a/tests/11_PW_GPU/007_PW_OW_GPU/INPUT b/tests/11_PW_GPU/007_PW_OW_GPU/INPUT index bb5e81efe0..c44e78cd62 100644 --- a/tests/11_PW_GPU/007_PW_OW_GPU/INPUT +++ b/tests/11_PW_GPU/007_PW_OW_GPU/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB +nbands 6 +symmetry 1 +pseudo_dir ../../PP_ORB -device gpu -init_wfc random +device gpu +init_wfc random #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw -out_wfc_pw 1 -nspin 1 +out_wfc_pw 1 +nspin 1 -pw_seed 1 +pw_seed 1 diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT index a6d4bf56a3..6b0421dc84 100644 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT @@ -1,26 +1,26 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 30 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver cusolver -device gpu -gamma_only 1 +mixing_type broyden +mixing_beta 0.3 +ks_solver cusolver +device gpu +gamma_only 1 diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT index b02963f8fe..bff3028330 100644 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT @@ -1,29 +1,29 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 +suffix autotest +calculation scf +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 50 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 -ks_solver cusolver -device gpu -gamma_only 1 +cal_force 1 +cal_stress 1 +ks_solver cusolver +device gpu +gamma_only 1 diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT index e8947e2b18..2caa6ed191 100644 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT index e5f00a390c..0ad826593a 100644 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT index a9c11eca9e..faa58e5ebb 100644 --- a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT index 0f6a5d0ff5..e4977100ef 100644 --- a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT @@ -1,31 +1,31 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 0.0 -mixing_gg0_mag 0.0 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 0.0 +mixing_gg0_mag 0.0 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT index b9822a2a24..ff90468528 100644 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT @@ -1,27 +1,27 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT index eff7e5af40..e4b04b9af2 100644 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT +++ b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 1 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT index 54fb692742..d4ccc579c3 100644 --- a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT +++ b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT @@ -1,26 +1,26 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 30 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver cusolver -device gpu -gamma_only 0 +mixing_type broyden +mixing_beta 0.3 +ks_solver cusolver +device gpu +gamma_only 0 diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT index 69c5ba3cee..5af2b8f671 100644 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT +++ b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 0 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 0 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT index 69c5ba3cee..5af2b8f671 100644 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT +++ b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT @@ -1,28 +1,28 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 50 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 0 -ks_solver cusolver -device gpu -nspin 2 +mixing_type broyden +mixing_beta 0.3 +gamma_only 0 +ks_solver cusolver +device gpu +nspin 2 diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT index 781dafc4e5..8de580e34e 100644 --- a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT index 3886a0fe37..93ab6ae8a4 100644 --- a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 5 -scf_nmax 50 +ecutwfc 5 +scf_nmax 50 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -md_type nve -md_dt 0.01 -init_vel 1 -out_wfc_lcao 1 -out_app_flag 0 +md_type nve +md_dt 0.01 +init_vel 1 +out_wfc_lcao 1 +out_app_flag 0 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT index dd4f653ed9..840942b8ab 100644 --- a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 2*1 4*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 2*1 4*0 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT index 12d113cb80..c9dd98111f 100644 --- a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT @@ -1,36 +1,36 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 1*1 1*0 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 1*1 1*0 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT index 0d8d5df6b8..b17b7fd015 100644 --- a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT @@ -1,51 +1,51 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 - -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 4 -estep_per_md 1 - -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -md_type nve -md_dt 0.05 -init_vel 1 - -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 4 +estep_per_md 1 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 # Gauss external field -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 # print out information -out_current 1 -out_current_k 1 +out_current 1 +out_current_k 1 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT index 1845443146..5ae85bfe9f 100755 --- a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT @@ -1,48 +1,48 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 22.13 -td_gauss_phase 0.0 -td_gauss_sigma 30.0 -td_gauss_t0 0.0 -td_gauss_amp 0.25 +td_vext 1 +td_vext_dire 2 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 22.13 +td_gauss_phase 0.0 +td_gauss_sigma 30.0 +td_gauss_t0 0.0 +td_gauss_amp 0.25 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT index 2b0dbe03ef..7189489bab 100644 --- a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 -td_edm 1 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 +td_edm 1 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT index 63f1d0b627..78663ce638 100644 --- a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT @@ -1,45 +1,45 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 3 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_heavi_t0 100 -td_heavi_amp 1.0 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 3 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_heavi_t0 100 +td_heavi_amp 1.0 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT index fff4203905..a360a1a92b 100644 --- a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2*1 -td_stype 0 -td_ttype 2*0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 1.164656 0.029116 -td_gauss_amp 2.0 5.0 -td_gauss_phase 2*0.0 -td_gauss_t0 2*0 -td_gauss_sigma 2*30 +td_vext 1 +td_vext_dire 2*1 +td_stype 0 +td_ttype 2*0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 1.164656 0.029116 +td_gauss_amp 2.0 5.0 +td_gauss_phase 2*0.0 +td_gauss_t0 2*0 +td_gauss_sigma 2*30 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT index 8e4f1020c8..e979da9fe4 100644 --- a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 18 -calculation md -esolver_type tddft +nbands 18 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 30 +ecutwfc 20 +scf_nmax 30 -device gpu -ks_solver cusolver -basis_type lcao +device gpu +ks_solver cusolver +basis_type lcao # out_chg 1 -gamma_only 0 -md_nstep 3 -estep_per_md 1 +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 8*2 1*1 1*1 8*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 8*2 1*1 1*1 8*0 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT index d27fc181e8..ed25241b28 100644 --- a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT @@ -1,40 +1,40 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 100 -scf_nmax 50 +ecutwfc 100 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 2 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -read_file_dir restart -init_wfc file +read_file_dir restart +init_wfc file -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -md_type nve -md_dt 0.05 -md_restart 1 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +md_restart 1 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT index 804b26e8e1..fc5787696b 100644 --- a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT @@ -1,48 +1,48 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 1 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trape_freq 1.60 -td_trape_phase 0.0 -td_trape_t1 1875 -td_trape_t2 5625 -td_trape_t3 7500 -td_trape_amp 2.74 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 1 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trape_freq 1.60 +td_trape_phase 0.0 +td_trape_t1 1875 +td_trape_t2 5625 +td_trape_t3 7500 +td_trape_amp 2.74 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT index c6766d797d..3a42797290 100644 --- a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 3 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 2 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trigo_freq1 1.164656 -td_trigo_freq2 0.029116 -td_trigo_phase1 0.0 -td_trigo_phase2 0.0 -td_trigo_amp 1.50 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 2 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trigo_freq1 1.164656 +td_trigo_freq2 0.029116 +td_trigo_phase1 0.0 +td_trigo_phase2 0.0 +td_trigo_amp 1.50 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT index cfc259d049..3b7ea795a3 100644 --- a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT @@ -1,47 +1,47 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -device gpu -ks_solver cusolver -basis_type lcao -gamma_only 0 -md_nstep 4 -estep_per_md 1 +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 4 +estep_per_md 1 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 1 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_vext 1 +td_vext_dire 1 +td_stype 1 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 -out_current 1 +out_current 1 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT index 316b4ebab1..1f8ff7e9ee 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT @@ -1,44 +1,44 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 3 -estep_per_md 1 -md_dt 0.05 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 3 +estep_per_md 1 +md_dt 0.05 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 1 # 1: velocity gauge -td_ttype 0 # Gaussian type potential -td_tstart 1 # the step electric field starts -td_tend 2 # the step electric field ends -td_gauss_freq 0.32 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 1 -td_gauss_amp 0.01 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 1 # 1: velocity gauge +td_ttype 0 # Gaussian type potential +td_tstart 1 # the step electric field starts +td_tend 2 # the step electric field ends +td_gauss_freq 0.32 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 1 +td_gauss_amp 0.01 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -device gpu -ks_solver cusolver - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +device gpu +ks_solver cusolver + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT index 3416946f7a..b9bbc4572f 100644 --- a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT @@ -1,41 +1,41 @@ -INPUT_PARAMETERS - +INPUT_PARAMETERS + # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 1 -estep_per_md 10 -td_dt 0.005 -md_tfirst 0 - +calculation md +esolver_type tddft +md_type nve +md_nstep 1 +estep_per_md 10 +td_dt 0.005 +md_tfirst 0 + # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 2 # 2: hybrid gauge -td_ttype 3 # Heaviside type potential -td_tstart 1 # the step electric field starts -td_tend 10 # the step electric field ends -td_heavi_t0 3 -td_heavi_amp 0.05 - +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 2 # 2: hybrid gauge +td_ttype 3 # Heaviside type potential +td_tstart 1 # the step electric field starts +td_tend 10 # the step electric field ends +td_heavi_t0 3 +td_heavi_amp 0.05 + # print out current information -out_current 1 - -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 - +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + # electronic structure calculations -ecutwfc 20 -scf_nmax 50 -scf_thr 1e-6 -device gpu -ks_solver cusolver - +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +device gpu +ks_solver cusolver + # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT b/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT index 1d34d5335d..ddee90b1ae 100644 --- a/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT +++ b/tests/16_SDFT_GPU/001_PW_KG_100_GPU/INPUT @@ -1,37 +1,37 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type ksdft +suffix autotest +calculation scf +esolver_type ksdft -nbands 100 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 2 -device gpu +nbands 100 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 2 +device gpu #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 8 -cond_wcut 10 -cond_dw 1 -cond_dt 0.237464 -cond_dtbatch 1 -cond_nonlocal 1 +cal_cond 1 +cond_fwhm 8 +cond_wcut 10 +cond_dw 1 +cond_dt 0.237464 +cond_dtbatch 1 +cond_nonlocal 1 diff --git a/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT b/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT index 6b9a901fd8..2ee0dcdc6e 100644 --- a/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -nbands 5 -nbands_sto all -nche_sto 120 -emax_sto 0 -emin_sto 0 -seed_sto 20000 -pseudo_dir ../../PP_ORB -symmetry 1 -kpar 1 -bndpar 2 -device gpu +nbands 5 +nbands_sto all +nche_sto 120 +emax_sto 0 +emin_sto 0 +seed_sto 20000 +pseudo_dir ../../PP_ORB +symmetry 1 +kpar 1 +bndpar 2 +device gpu #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 0.0 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 0.0 -cal_cond 1 -cond_fwhm 16 -cond_wcut 10 -cond_dw 1 -cond_dt 0.237464 -cond_nonlocal 1 +cal_cond 1 +cond_fwhm 16 +cond_wcut 10 +cond_dw 1 +cond_dt 0.237464 +cond_nonlocal 1 diff --git a/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT b/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT index e4c4825cb3..704aee0b97 100644 --- a/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/003_PW_MD_SDFT_ALL_GPU/INPUT @@ -1,43 +1,43 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation md -esolver_type sdft -method_sto 2 -device gpu +suffix autotest +calculation md +esolver_type sdft +method_sto 2 +device gpu -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 90 -seed_sto 20000 -kpar 1 -bndpar 2 -cal_force 1 -cal_stress 1 +nche_sto 90 +seed_sto 20000 +kpar 1 +bndpar 2 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-4 -scf_nmax 20 +ecutwfc 30 +scf_thr 1e-4 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #MD -md_tfirst 10 -md_tfreq 0.1 -md_nstep 3 -init_vel 1 +md_tfirst 10 +md_tfreq 0.1 +md_nstep 3 +init_vel 1 diff --git a/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT b/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT index a6804500a7..2b46e814fb 100644 --- a/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/004_PW_SDFT_ALL_GPU/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB -device gpu +symmetry 0 +pseudo_dir ../../PP_ORB +device gpu -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 0 -nbands_sto all +nbands 0 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 30 +ecutwfc 20 +scf_thr 1e-6 +scf_nmax 30 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT b/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT index 4eab8220a6..8a060bf5ee 100644 --- a/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT +++ b/tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/INPUT @@ -1,39 +1,39 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 -device gpu -ks_solver bpcg +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 +device gpu +ks_solver bpcg -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 1 -bndpar 2 +kpar 1 +bndpar 2 -nbands 11 -nbands_sto all +nbands 11 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 30 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT b/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT index a0855d63f9..7d772ca0f0 100644 --- a/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT +++ b/tests/16_SDFT_GPU/006_PW_SDFT_MALL_GPU/INPUT @@ -1,38 +1,38 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 2 -device gpu +suffix autotest +calculation scf +esolver_type sdft +method_sto 2 +device gpu -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 1 -bndpar 2 +kpar 1 +bndpar 2 -nbands 10 -nbands_sto all +nbands 10 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 30 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/libxc/Si_gammapoint_nspin1/INPUT b/tests/libxc/Si_gammapoint_nspin1/INPUT index 156dc96669..e13967dd33 100644 --- a/tests/libxc/Si_gammapoint_nspin1/INPUT +++ b/tests/libxc/Si_gammapoint_nspin1/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/libxc/Si_gammapoint_nspin2/INPUT b/tests/libxc/Si_gammapoint_nspin2/INPUT index 76a28577c1..52b2655d3d 100644 --- a/tests/libxc/Si_gammapoint_nspin2/INPUT +++ b/tests/libxc/Si_gammapoint_nspin2/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ -nspin 2 +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/libxc/Si_ksampling_nspin1/INPUT b/tests/libxc/Si_ksampling_nspin1/INPUT index 156dc96669..e13967dd33 100644 --- a/tests/libxc/Si_ksampling_nspin1/INPUT +++ b/tests/libxc/Si_ksampling_nspin1/INPUT @@ -1,16 +1,16 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/libxc/Si_ksampling_nspin2/INPUT b/tests/libxc/Si_ksampling_nspin2/INPUT index 76a28577c1..52b2655d3d 100644 --- a/tests/libxc/Si_ksampling_nspin2/INPUT +++ b/tests/libxc/Si_ksampling_nspin2/INPUT @@ -1,17 +1,17 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -ntype 1 -nbands 6 -symmetry 1 -pseudo_dir ./ -nspin 2 +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ./ +nspin 2 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-9 -scf_nmax 100 +ecutwfc 20 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) -basis_type pw +basis_type pw diff --git a/tests/performance/P000_si16_pw/INPUT b/tests/performance/P000_si16_pw/INPUT index a195787ad0..bba08be54d 100644 --- a/tests/performance/P000_si16_pw/INPUT +++ b/tests/performance/P000_si16_pw/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver dav \ No newline at end of file +mixing_type broyden +mixing_beta 0.3 +ks_solver dav diff --git a/tests/performance/P001_si32_pw/INPUT b/tests/performance/P001_si32_pw/INPUT index 783c0cb3dd..e8b8055ea4 100644 --- a/tests/performance/P001_si32_pw/INPUT +++ b/tests/performance/P001_si32_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P002_si64_pw/INPUT b/tests/performance/P002_si64_pw/INPUT index 5a6727692b..e8b8055ea4 100644 --- a/tests/performance/P002_si64_pw/INPUT +++ b/tests/performance/P002_si64_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 \ No newline at end of file +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P003_si128_pw/INPUT b/tests/performance/P003_si128_pw/INPUT index 0b669f4e03..bba08be54d 100644 --- a/tests/performance/P003_si128_pw/INPUT +++ b/tests/performance/P003_si128_pw/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver dav +mixing_type broyden +mixing_beta 0.3 +ks_solver dav diff --git a/tests/performance/P004_cu4_pw/INPUT b/tests/performance/P004_cu4_pw/INPUT index a92c76479c..dd41792e7b 100644 --- a/tests/performance/P004_cu4_pw/INPUT +++ b/tests/performance/P004_cu4_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 130 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 130 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT b/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT index b0c77edc4f..0d7e1cce46 100644 --- a/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT +++ b/tests/performance/P005_Bi2Se2Cu2O2_pw/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 +suffix autotest +calculation scf +symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 80 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P006_Ge4As8_pw/INPUT b/tests/performance/P006_Ge4As8_pw/INPUT index b0c77edc4f..0d7e1cce46 100644 --- a/tests/performance/P006_Ge4As8_pw/INPUT +++ b/tests/performance/P006_Ge4As8_pw/INPUT @@ -1,21 +1,21 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 +suffix autotest +calculation scf +symmetry 1 #Parameters (2.Iteration) -ecutwfc 80 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 80 +scf_thr 1e-7 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fixed +smearing_method fixed #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P007_H2O_pw/INPUT b/tests/performance/P007_H2O_pw/INPUT index 80bf96ddef..7ce1653b03 100644 --- a/tests/performance/P007_H2O_pw/INPUT +++ b/tests/performance/P007_H2O_pw/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix abacus -calculation scf -nbands 6 -symmetry 1 +suffix abacus +calculation scf +nbands 6 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P008_C2H6O_pw/INPUT b/tests/performance/P008_C2H6O_pw/INPUT index 3ea75302ce..4b7c73bf8f 100644 --- a/tests/performance/P008_C2H6O_pw/INPUT +++ b/tests/performance/P008_C2H6O_pw/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 6 -symmetry 0 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-8 -scf_nmax 50 +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 50 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P009_32H2O_pw/INPUT b/tests/performance/P009_32H2O_pw/INPUT index aea806256f..a04c119705 100644 --- a/tests/performance/P009_32H2O_pw/INPUT +++ b/tests/performance/P009_32H2O_pw/INPUT @@ -1,29 +1,29 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf #test; scf; relax; nscf; get_wf; get_pchg; -symmetry 0 #turn symmetry on or off +suffix autotest +calculation scf #test; scf; relax; nscf; get_wf; get_pchg; +symmetry 0 #turn symmetry on or off #Parameters (2.PW) -ecutwfc 100 ##energy cutoff for wave functions -scf_thr 1e-7 #charge density error +ecutwfc 100 ##energy cutoff for wave functions +scf_thr 1e-7 #charge density error #Parameters (3.Relaxation) -scf_nmax 100 ##number of electron iterations -cal_stress 1 #calculate the cal_stress or not -cal_force 1 +scf_nmax 100 ##number of electron iterations +cal_stress 1 #calculate the cal_stress or not +cal_force 1 #Parameters (4.LCAO) -basis_type pw #PW; LCAO in pw; LCAO +basis_type pw #PW; LCAO in pw; LCAO #Parameters (5.Smearing) -smearing_method fixed #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_method fixed #type of smearing_method: gauss; fd; fixed; mp; mp2; mv #smearing_sigma 0.002 #energy range for smearing_method #Parameters (6.Charge Mixing) -mixing_type broyden #plain; kerker; pulay; pulay-kerker; broyden -mixing_beta 0.7 #mixing parameter: 0 means no new charge +mixing_type broyden #plain; kerker; pulay; pulay-kerker; broyden +mixing_beta 0.7 #mixing parameter: 0 means no new charge -bx 5 -by 5 -bz 5 +bx 5 +by 5 +bz 5 diff --git a/tests/performance/P010_si2_pw/INPUT b/tests/performance/P010_si2_pw/INPUT index 056e5232c0..0e3b0e96e8 100644 --- a/tests/performance/P010_si2_pw/INPUT +++ b/tests/performance/P010_si2_pw/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 0 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 60 -scf_thr 1e-8 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 60 +scf_thr 1e-8 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P100_si16_lcao/INPUT b/tests/performance/P100_si16_lcao/INPUT index 824e290b9a..3d4eb3b2c0 100644 --- a/tests/performance/P100_si16_lcao/INPUT +++ b/tests/performance/P100_si16_lcao/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P101_si32_lcao/INPUT b/tests/performance/P101_si32_lcao/INPUT index 824e290b9a..3d4eb3b2c0 100644 --- a/tests/performance/P101_si32_lcao/INPUT +++ b/tests/performance/P101_si32_lcao/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P102_si64_lcao/INPUT b/tests/performance/P102_si64_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P102_si64_lcao/INPUT +++ b/tests/performance/P102_si64_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P103_si128_lcao/INPUT b/tests/performance/P103_si128_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P103_si128_lcao/INPUT +++ b/tests/performance/P103_si128_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P104_si256_lcao/INPUT b/tests/performance/P104_si256_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P104_si256_lcao/INPUT +++ b/tests/performance/P104_si256_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P105_si512_lcao/INPUT b/tests/performance/P105_si512_lcao/INPUT index 98d12442f7..6c7c176e6f 100644 --- a/tests/performance/P105_si512_lcao/INPUT +++ b/tests/performance/P105_si512_lcao/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver scalapack_gvx +mixing_type broyden +mixing_beta 0.3 +ks_solver scalapack_gvx diff --git a/tests/performance/P106_Cu4_lcao/INPUT b/tests/performance/P106_Cu4_lcao/INPUT index 824e290b9a..3d4eb3b2c0 100644 --- a/tests/performance/P106_Cu4_lcao/INPUT +++ b/tests/performance/P106_Cu4_lcao/INPUT @@ -1,24 +1,24 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT b/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT index efce86ec99..e345d57de8 100644 --- a/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT +++ b/tests/performance/P107_Bi2Se2Cu2O2_lcao/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P108_Ge4As8_lcao/INPUT b/tests/performance/P108_Ge4As8_lcao/INPUT index efce86ec99..e345d57de8 100644 --- a/tests/performance/P108_Ge4As8_lcao/INPUT +++ b/tests/performance/P108_Ge4As8_lcao/INPUT @@ -1,23 +1,23 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3 diff --git a/tests/performance/P109_H2O_lcao/INPUT b/tests/performance/P109_H2O_lcao/INPUT index 680100ca2e..f9cd9af784 100644 --- a/tests/performance/P109_H2O_lcao/INPUT +++ b/tests/performance/P109_H2O_lcao/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 +suffix autotest +calculation scf +nbands 6 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P110_C2H6O_lcao/INPUT b/tests/performance/P110_C2H6O_lcao/INPUT index c0a96e121b..97d338a794 100644 --- a/tests/performance/P110_C2H6O_lcao/INPUT +++ b/tests/performance/P110_C2H6O_lcao/INPUT @@ -1,26 +1,26 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 6 -symmetry 0 +symmetry 0 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 50 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 50 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 +mixing_type broyden +mixing_beta 0.4 #Parameters (6.Deepks) -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 diff --git a/tests/performance/P111_si32_lcaogo/INPUT b/tests/performance/P111_si32_lcaogo/INPUT index a8f9f329b6..1567118c82 100644 --- a/tests/performance/P111_si32_lcaogo/INPUT +++ b/tests/performance/P111_si32_lcaogo/INPUT @@ -1,25 +1,25 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf +suffix autotest +calculation scf #nbands 8 -symmetry 1 +symmetry 1 #Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-6 -scf_nmax 100 -cal_force 1 -cal_stress 1 -gamma_only 1 +ecutwfc 100 +scf_thr 1e-6 +scf_nmax 100 +cal_force 1 +cal_stress 1 +gamma_only 1 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 +mixing_type broyden +mixing_beta 0.3