25 lines
300 B
Plaintext
25 lines
300 B
Plaintext
SYSTEM = static SCF
|
|
ISTART = 0
|
|
ICHARG = 2
|
|
ENCUT = 520
|
|
NPAR = 8
|
|
PREC = Normal
|
|
GGA = PE
|
|
EDIFF = 1E-6
|
|
ALGO = Normal
|
|
NELM = 120
|
|
NSW = 0
|
|
IBRION = -1
|
|
ISPIN = 1
|
|
ISMEAR = 0
|
|
SIGMA = 0.05
|
|
LASPH = .TRUE.
|
|
LREAL = .FALSE.
|
|
ADDGRID = .TRUE.
|
|
ISYM = 2
|
|
LCHARG = .FALSE.
|
|
LWAVE = .FALSE.
|
|
|
|
KSPACING= 0.25
|
|
KGAMMA = .TRUE.
|