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AnguseZhang
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Jun 25, 2020
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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" | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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" | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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" | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -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 |
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