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2Â¥: Originally posted by Physicser at 2014-10-21 10:41:45
INCAR_1
SYSTEM = - local optimisation
ENCUT = 500
EDIFF = 1e-5
IBRION = 2
ISIF = 2
NSW = 0
ISMEAR = 0 ; SIGMA = 0.05
POTIM = 0.1
#Wavefunction and charge
LWAVE = T
LCHARG = T
#Target Pres ...

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199jiajia

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9Â¥: Originally posted by KalaShayminS at 2014-11-05 10:02:20
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