diff --git a/pku_input_set/INCAR_metal_md b/pku_input_set/INCAR_metal_md new file mode 100644 index 0000000..993e6dd --- /dev/null +++ b/pku_input_set/INCAR_metal_md @@ -0,0 +1,39 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 0 +ISIF = 2 +#EDIFFG = -0.01 # useless for MD +ISYM = 0 +NSW = 20 +ISMEAR = 1 +SIGMA = 0.22 +#MAXMIX = 50 +# MD related +SMASS = 0 +POTIM = 2 +TEBEG = 100 +TEEND = 100 +NBLOCK = 1 +KBLOCK = 100 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +KPAR = 1 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_md.json b/pku_input_set/INCAR_metal_md.json new file mode 100644 index 0000000..5c1383a --- /dev/null +++ b/pku_input_set/INCAR_metal_md.json @@ -0,0 +1,34 @@ +{ + "SYSTEM": "Dpgen", + "PREC": "Accurate", + "ISART": 0, + "ICHARG": 2, + "ENCUT": 650, + "NELM": 100, + "NELMIN": 6, + "NELMDL": -5, + "EDIFF": 1e-06, + "LREAL": false, + "ALGO": "Fast", + "IBRION": 0, + "ISIF": 0, + "ISYM": 0, + "NSW": 20, + "ISMEAR": 1, + "SIGMA": 0.22, + "SMASS": 0, + "POTIM": 2.0, + "TEBEG": 100, + "TEEND": 100, + "NBLOCK": 1, + "KBLOCK": 100, + "LWAVE": false, + "LCHARG": false, + "KPAR": 1, + "NPAR": 4, + "KSPACING": 0.1, + "KGAMMA": false, + "PSTRESS": 0.0, + "@module": "pymatgen.io.vasp.inputs", + "@class": "Incar" +} \ No newline at end of file diff --git a/pku_input_set/INCAR_metal_md_5 b/pku_input_set/INCAR_metal_md_5 new file mode 100644 index 0000000..d6827d4 --- /dev/null +++ b/pku_input_set/INCAR_metal_md_5 @@ -0,0 +1,39 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 0 +ISIF = 2 +#EDIFFG = -0.01 # useless for MD +ISYM = 0 +NSW = 5 +ISMEAR = 1 +SIGMA = 0.22 +#MAXMIX = 50 +# MD related +SMASS = 0 +POTIM = 2 +TEBEG = 100 +TEEND = 100 +NBLOCK = 1 +KBLOCK = 100 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +KPAR = 1 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_rlx b/pku_input_set/INCAR_metal_rlx new file mode 100644 index 0000000..005a687 --- /dev/null +++ b/pku_input_set/INCAR_metal_rlx @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.05 +ISYM = 0 +NSW = 50 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_rlx.json b/pku_input_set/INCAR_metal_rlx.json new file mode 100644 index 0000000..6ecc7a2 --- /dev/null +++ b/pku_input_set/INCAR_metal_rlx.json @@ -0,0 +1,29 @@ +{ + "SYSTEM": "Dpgen", + "PREC": "Accurate", + "ISART": 0, + "ICHARG": 2, + "ENCUT": 650, + "NELM": 100, + "NELMIN": 6, + "NELMDL": -5, + "EDIFF": 1e-06, + "LREAL": false, + "ALGO": "Fast", + "IBRION": 2, + "POTIM": 0.2, + "ISIF": 3, + "EDIFFG": -0.05, + "ISYM": 0, + "NSW": 50, + "ISMEAR": 1, + "SIGMA": 0.22, + "LWAVE": false, + "LCHARG": false, + "NPAR": 4, + "KSPACING": 0.1, + "KGAMMA": false, + "PSTRESS": 0.0, + "@module": "pymatgen.io.vasp.inputs", + "@class": "Incar" +} \ No newline at end of file diff --git a/pku_input_set/INCAR_metal_rlx_high b/pku_input_set/INCAR_metal_rlx_high new file mode 100644 index 0000000..b75676b --- /dev/null +++ b/pku_input_set/INCAR_metal_rlx_high @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.01 +ISYM = 0 +NSW = 100 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_rlx_low b/pku_input_set/INCAR_metal_rlx_low new file mode 100644 index 0000000..26a1161 --- /dev/null +++ b/pku_input_set/INCAR_metal_rlx_low @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Normal +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 500 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.05 +ISYM = 0 +NSW = 50 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.3 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_rlx_middle b/pku_input_set/INCAR_metal_rlx_middle new file mode 100644 index 0000000..b638e98 --- /dev/null +++ b/pku_input_set/INCAR_metal_rlx_middle @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = normal +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 500 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.01 +ISYM = 0 +NSW = 100 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.25 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_scf b/pku_input_set/INCAR_metal_scf new file mode 100644 index 0000000..0680317 --- /dev/null +++ b/pku_input_set/INCAR_metal_scf @@ -0,0 +1,33 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KPAR = 1 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_scf.json b/pku_input_set/INCAR_metal_scf.json new file mode 100644 index 0000000..fc097fa --- /dev/null +++ b/pku_input_set/INCAR_metal_scf.json @@ -0,0 +1,26 @@ +{ + "SYSTEM": "Dpgen", + "PREC": "Accurate", + "ISART": 0, + "ICHARG": 2, + "ENCUT": 650, + "NELM": 100, + "NELMIN": 6, + "NELMDL": -5, + "EDIFF": 1e-06, + "LREAL": false, + "ALGO": "Fast", + "IBRION": -1, + "ISYM": 0, + "NSW": 0, + "ISMEAR": 1, + "SIGMA": 0.22, + "LWAVE": false, + "LCHARG": false, + "NPAR": 4, + "KSPACING": 0.1, + "KGAMMA": false, + "PSTRESS": 0.0, + "@module": "pymatgen.io.vasp.inputs", + "@class": "Incar" +} \ No newline at end of file diff --git a/pku_input_set/INCAR_metal_scf_gpu b/pku_input_set/INCAR_metal_scf_gpu new file mode 100644 index 0000000..43eda1c --- /dev/null +++ b/pku_input_set/INCAR_metal_scf_gpu @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = True +ALGO = Fast # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +KPAR = 1 +NPAR = 1 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_scf_local b/pku_input_set/INCAR_metal_scf_local new file mode 100644 index 0000000..83b1f3b --- /dev/null +++ b/pku_input_set/INCAR_metal_scf_local @@ -0,0 +1,33 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 7 +KPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_scf_normal b/pku_input_set/INCAR_metal_scf_normal new file mode 100644 index 0000000..889a3f7 --- /dev/null +++ b/pku_input_set/INCAR_metal_scf_normal @@ -0,0 +1,33 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Normal # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KPAR = 1 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_metal_scf_pku b/pku_input_set/INCAR_metal_scf_pku new file mode 100644 index 0000000..fd7b1b7 --- /dev/null +++ b/pku_input_set/INCAR_metal_scf_pku @@ -0,0 +1,33 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_nonmetal_md b/pku_input_set/INCAR_nonmetal_md new file mode 100644 index 0000000..b6a1d1b --- /dev/null +++ b/pku_input_set/INCAR_nonmetal_md @@ -0,0 +1,39 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 0 +ISIF = 0 +#EDIFFG = -0.01 # useless for MD +ISYM = 0 +NSW = 20 +ISMEAR = 0 +SIGMA = 0.02 +#MAXMIX = 50 +# MD related +SMASS = 0 +POTIM = 2 +TEBEG = 100 +TEEND = 100 +NBLOCK = 1 +KBLOCK = 100 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +KPAR = 1 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_nonmetal_md_10 b/pku_input_set/INCAR_nonmetal_md_10 new file mode 100644 index 0000000..98dcfd3 --- /dev/null +++ b/pku_input_set/INCAR_nonmetal_md_10 @@ -0,0 +1,39 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 0 +ISIF = 0 +#EDIFFG = -0.01 # useless for MD +ISYM = 0 +NSW = 10 +ISMEAR = 0 +SIGMA = 0.02 +#MAXMIX = 50 +# MD related +SMASS = 0 +POTIM = 2 +TEBEG = 100 +TEEND = 100 +NBLOCK = 1 +KBLOCK = 100 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +KPAR = 1 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_nonmetal_rlx_low b/pku_input_set/INCAR_nonmetal_rlx_low new file mode 100644 index 0000000..2dae338 --- /dev/null +++ b/pku_input_set/INCAR_nonmetal_rlx_low @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Normal +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 500 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.05 +ISYM = 0 +NSW = 50 +ISMEAR = 0 +SIGMA = 0.02 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.3 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_semi_scf b/pku_input_set/INCAR_semi_scf new file mode 100644 index 0000000..d4048b7 --- /dev/null +++ b/pku_input_set/INCAR_semi_scf @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 0 +SIGMA = 0.02 +# Write flags +LWAVE = False +LCHARG = False +#paralle related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_semi_scf.json b/pku_input_set/INCAR_semi_scf.json new file mode 100644 index 0000000..8c1993e --- /dev/null +++ b/pku_input_set/INCAR_semi_scf.json @@ -0,0 +1,26 @@ +{ + "SYSTEM": "Dpgen", + "PREC": "Accurate", + "ISART": 0, + "ICHARG": 2, + "ENCUT": 650, + "NELM": 100, + "NELMIN": 6, + "NELMDL": -5, + "EDIFF": 1e-06, + "LREAL": false, + "ALGO": "Fast", + "IBRION": -1, + "ISYM": 0, + "NSW": 0, + "ISMEAR": 0, + "SIGMA": 0.02, + "LWAVE": false, + "LCHARG": false, + "NPAR": 4, + "KSPACING": 0.1, + "KGAMMA": false, + "PSTRESS": 0.0, + "@module": "pymatgen.io.vasp.inputs", + "@class": "Incar" +} \ No newline at end of file diff --git a/pku_input_set/INCAR_semi_scf_gpu b/pku_input_set/INCAR_semi_scf_gpu new file mode 100644 index 0000000..240ec5c --- /dev/null +++ b/pku_input_set/INCAR_semi_scf_gpu @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Accurate +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 650 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = True +ALGO = Fast # or normal +#Ionic relaxation +IBRION = -1 +#POTIM = 0.3 +#ISIF = 3 +#EDIFFG = -0.01 +ISYM = 0 +NSW = 0 +ISMEAR = 0 +SIGMA = 0.02 +# Write flags +LWAVE = False +LCHARG = False +#paralle related +KPAR = 1 +NPAR = 1 +KSPACING = 0.1 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/INCAR_surf_rlx b/pku_input_set/INCAR_surf_rlx new file mode 100644 index 0000000..5b4ae26 --- /dev/null +++ b/pku_input_set/INCAR_surf_rlx @@ -0,0 +1,32 @@ +#Parameters +SYSTEM = dpgen +PREC = Normal +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 500 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = 1e-04 +ISYM = 0 +NSW = 50 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.16 +KGAMMA = False + +PSTRESS = 0.0 diff --git a/pku_input_set/pot.py b/pku_input_set/pot.py new file mode 100644 index 0000000..b696955 --- /dev/null +++ b/pku_input_set/pot.py @@ -0,0 +1,5 @@ +potd={"Be":"Be","B":"B","C":"C","Mg":"Mg","Al":"Al", + "Si":"Si","P":"P","S":"S","Ti":"Ti_sv","Cu":"Cu", + "Zn":"Zn","Ge":"Ge_d","Zr":"Zr_sv","Nb":"Nb_pv","Ag":"Ag", + "Sn":"Sn_d","Ta":"Ta_pv","W":"W_sv","Pt":"Pt","Au":"Au"} + diff --git a/pku_input_set/pp.json b/pku_input_set/pp.json new file mode 100644 index 0000000..0bacef3 --- /dev/null +++ b/pku_input_set/pp.json @@ -0,0 +1,23 @@ +{ + "Li": "Li_sv", + "Be": "Be", + "B": "B", + "C": "C", + "Mg": "Mg", + "Al": "Al", + "Si": "Si", + "P": "P", + "S": "S", + "Ti": "Ti_sv", + "Cu": "Cu", + "Zn": "Zn", + "Ge": "Ge_d", + "Zr": "Zr_sv", + "Nb": "Nb_pv", + "Ag": "Ag", + "Sn": "Sn_d", + "Ta": "Ta_pv", + "W": "W_sv", + "Pt": "Pt", + "Au": "Au" +} \ No newline at end of file diff --git a/pku_input_set/proc.py b/pku_input_set/proc.py new file mode 100644 index 0000000..bd9dce7 --- /dev/null +++ b/pku_input_set/proc.py @@ -0,0 +1,12 @@ +from pymatgen.io.vasp import Incar,Poscar,Kpoints,Potcar +from monty.serialization import loadfn,dumpfn +potd={"Li":"Li_sv","Be":"Be","B":"B","C":"C","Mg":"Mg","Al":"Al", + "Si":"Si","P":"P","S":"S","Ti":"Ti_sv","Cu":"Cu", + "Zn":"Zn","Ge":"Ge_d","Zr":"Zr_sv","Nb":"Nb_pv","Ag":"Ag", + "Sn":"Sn_d","Ta":"Ta_pv","W":"W_sv","Pt":"Pt","Au":"Au"} +print(potd.keys()) +dumpfn(potd,'pp.json',indent=4) +incars=["INCAR_metal_md", "INCAR_metal_rlx", "INCAR_metal_scf", "INCAR_semi_scf"] +for incar in incars: + incar_handle=Incar.from_file(incar) + dumpfn(incar_handle.as_dict(),incar+'.json',indent=4) diff --git a/pku_input_set/test b/pku_input_set/test new file mode 100644 index 0000000..b5ef4e1 --- /dev/null +++ b/pku_input_set/test @@ -0,0 +1,31 @@ +SYSTEM = dpgen +PREC = Normal +ISART = 0 +ICHARG = 2 +#Electronic Relaxation +ENCUT = 500 +NELM = 100 +NELMIN = 6 +NELMDL = -5 +EDIFF = 1e-06 +LREAL = False +ALGO = Fast # or normal +#Ionic relaxation +IBRION = 2 +POTIM = 0.2 +ISIF = 3 +EDIFFG = -0.05 +ISYM = 0 +NSW = 50 +ISMEAR = 1 +SIGMA = 0.22 +# Write flags +LWAVE = False +LCHARG = False +#parallel related +#KPAR = 16 +NPAR = 4 +KSPACING = 0.3 +KGAMMA = False + +PSTRESS = 0.0