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heechao

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] Çë·ÖÎöÒ»ÏÂÎÒµÄÄÜ´øÍ¼Òì³£ÎÊÌâÔÚÄÄÀï

ËãÁËÒ»¸öÄÜ´øÍ¼£¬µ«ÔÚÉÏÃæ³öÏÖһЩÒì³£µÄµã£¬ÇëÎÊ´ó¼ÒÕâÊÇÔõô»ØÊ£¿

ÒÔÏÂÊÇ×ÔǢʱµÄINCARºÍKPOINTS
INCAR:
SYSTEM = primitive
ENCUT = 500
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.001
PREC = Accurate
LREAL = Auto
IALGO = 48
NPAR = 4

LDAU = .T.
LDAUTYPE = 2
LDAUL = -1 -1 2
LDAUU = 0 0 2.72
LDAUJ = 0 0 0.53
LASPH = .T.
LMAXMIN = 4

ISPIN = 2
MAGMOM = 0 0 0 0 0 0 0 0 2 -2

KPOINTS:
Automatic generation
0
Gamma
5  5  5
0  0  0

ÒÔÏÂÊÇËãÄÜ´øÊ±µÄINCARºÍKPOINTS:
INCAR:
SYSTEM =primitive
ENCUT = 500
ISTART = 1
ICHARG = 11
ISMEAR = 0
SIGMA = 0.001
PREC = Accurate
LREAL = Auto
IALGO = 48
NPAR = 4
NBANDS = 50


LDAU = .T.
LDAUTYPE = 2
LDAUL = -1 -1 2
LDAUU = 0 0 2.72
LDAUJ = 0 0 0.53
LASPH = .T.
LMAXMIN = 4

ISPIN = 2
MAGMOM = 0 0 0 0 0 0 0 0 2 -2

KPOINTS:
K for primitive
16
Line-mode
Re
0.0  0.0  0.0  !G
0.0  0.5  0.0  !F

0.0  0.5  0.0  !F
0.0  0.5  0.5  !Q

0.0  0.5  0.5  !Q
0.0  0.0  0.5  !Z

0.0  0.0  0.5  !Z
0.0  0.0  0.0  !G

Çë·ÖÎöÒ»ÏÂÎÒµÄÄÜ´øÍ¼Òì³£ÎÊÌâÔÚÄÄÀï
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heechao

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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