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真情无价108

木虫 (小有名气)

[求助] internal error: SPHPRO_DESCRIPTION returns an error for NI= 1 L 是怎么回事?

**** core level shifts not calculated ****
   1 F= -.33694358E-10 E0= -.33694358E-10  d E =-.336944E-10  mag=        NaN
curvature:   0.00 expect dE=       NaN dE for cont linesearch        NaN
trial: gam= 0.00000 g(F)=  0.000E+00 g(S)=        NaN ort =       NaN (trialstep = 0.100E+01)
search vector abs. value=        NaN
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
internal error: SPHPRO_DESCRIPTION returns an error for NI=            1  L
            1
FORTRAN STOP
是怎么个情况?
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真情无价108

木虫 (小有名气)

INCAR:
SYSTEM = graphene
ISTART = 0; ICHARG = 2
ISYM = 0
ISPIN = 2
ENCUT = 400
LREAL= .FALSE
PREC = Accurate
ISMEAR = 0
SIGMA = 0.2
NSW = 100
IBRION = 2
ISIF = 3
POTIM = 0.2
EDIFF = 0.0001; EDIFFG = -0.01
初学者,求帮助哈
2楼2012-12-09 11:39:09
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