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sappler

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] vasp ¼ÆËãdos ¿Õ´øÎÞ·¨ÕýÈ·¼ÆËã

vasp ¼ÆËã±íÃæÌåϵµÄDOS ʱ·ÑÃ×Äܼ¶ÒÔÉϵç×Ó̬¸Ð¾õûÓмÆËã³öÀ´£¬Çë´óÏÀ¿´¿´Ê²Ã´Ô­Òò¡£
ÏÂÃæÎªINCAR ÊäÈëÎļþ£º
ystem = ti1_dos
    ISTART = 1
    ICHARG =  11
    PREC   =A            
    ENCUT  =  550
    EDIFF  =   1E-06
#relax
#    NSW= 100
#  NBLOCK = 1;   KBLOCK = 40
#   NELM=100
#    EDIFFG = -0.01
#    ISIF= 2
#    IBRION = 1
#   ISYM = 2
#    ADDGRID=.TRUE.
#    NELMIN=6
    ISMEAR = -5
    SIGMA = 0.10
    NGXF = 64
    NGYF = 72
    NGZF = 288
#  LDOS
    LORBIT = 11
    EMIN =-20
    EMAX = 16
    NEDOS = 2000
# work function
    IDIPOL = 3
    LDIPOL = T
    LVTOT  = T
vasp ¼ÆËãdos ¿Õ´øÎÞ·¨ÕýÈ·¼ÆËã
ti-1.jpg
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