VASP Computing Bulk Modulus of YSZ: Difference between revisions
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===Input files=== |
===Input files=== |
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INCAR |
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<pre> |
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SYSTEM = YSZ +VAC Calculation (neutral) |
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ISTART = 0 |
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ISMEAR = 0 |
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IBRION = 2 |
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ALGO=Normal |
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LREAL= Auto |
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NPAR = 4 |
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NSIM = 4 |
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NSW = 100 |
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</pre> |
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KPOINTS |
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<pre> |
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Monkhorst-pack |
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0 |
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Gamma |
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15 15 15 |
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0. 0. 0. |
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</pre> |
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Use POTCAR including Yttrium ion. POSCAR file is generated by the script. |
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===Run VASP=== |
===Run VASP=== |
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Revision as of 07:01, 6 February 2009
VASP: Computing Bulk Modulus of YSZ
Eunseok Lee
Input files
INCAR
SYSTEM = YSZ +VAC Calculation (neutral) ISTART = 0 ISMEAR = 0 IBRION = 2 ALGO=Normal LREAL= Auto NPAR = 4 NSIM = 4 NSW = 100
KPOINTS
Monkhorst-pack 0 Gamma 15 15 15 0. 0. 0.
Use POTCAR including Yttrium ion. POSCAR file is generated by the script.