VASP Computing Bulk Modulus of YSZ

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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.

Run VASP

Analyze data

Parallel computation

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