¾²Ì¬¼ÆËãʱµÄINCARÈçÏ£º
SYSTEM =
ENCUT =
ISTART = 0
ICHARG = 2
ISMEAR = -5
ISPIN = 2
NELM = 2000
EDIFF = 1E-4
IALGO = 48
LREAL = Auto
GGA = 91
VOSKOWN = 1
µ«ÊÇÔÚ¼ÆËãÖгöÏÖ¾¯¸æÈçÏ£º
RMM:  22    -0.310967594429E+03    0.21293E+00   -0.24248E+00 10244   0.439E+00    0.422E+01
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =   476.996768664236
RMM:  23    -0.310376643978E+03    0.59095E+00   -0.83636E-01 10268   0.266E+00    0.375E+01

RMM:  43    -0.309736141363E+03    0.53076E-02   -0.50929E-02 10165   0.574E-01    0.356E+00
RMM:  44    -0.309811626871E+03   -0.75486E-01   -0.48571E-02 10210   0.597E-01    0.369E+00
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =   477.041023713897
RMM:  45    -0.309698348515E+03    0.11328E+00   -0.13902E-02 10260   0.310E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:   476.99930 new  477.04032
    0.319E+00
  WARNING: DENTET: can't reach specified precision
  Number of Electrons is NELECT =   476.985853390457
RMM:  46    -0.310016610388E+03   -0.31826E+00   -0.42439E-02 10215   0.447E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:   477.04032 new  476.98515
    0.296E+00
RMM:  47    -0.309997772396E+03    0.18838E-01   -0.27267E-02 10259   0.413E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density:   476.98515 new  476.99930
    0.198E+00
RMM:  48    -0.310064999937E+03   -0.67228E-01   -0.44514E-02 10200   0.397E-01    0.171E+00
ÕâЩ¾¯¸æ¶ÔµçºÉÃܶȵĽá¹ûÓÐÓ°ÏìÂð£¿Ó¦¸ÃÈçºÎÏû³ý£¿ ·µ»ØСľ³æ²é¿´¸ü¶à