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maoxinxina银虫 (小有名气)
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[求助]
自洽时加入ISPIN就会出错
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自洽的文件如下：LREAL = .False. #projection done in real space,fully automatic optimization of projection operators ISMEAR = 0 Gaussian smearing #ISPIN = 2 #spin polarized calculations are performed NGX=32 NGY=32 NGZ=32 ALGO=Fast EDIFF = 0.1E-04 LCHARG = .TRUE. LWAVE = .FALSE. LREAL=.FALSE. POTIM=0.1 LSCALAPACK = .FALSE. LPLANE = .FALSE. PREC = Meadium LREAL = Auto POSCAR如下： 1.00000000000000 6.3751725074157273 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.3751725074157273 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.3751725074157273 Cs Pb I 1 1 3 Direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 K点如下： Automatic 0 M 3 3 3 0 0 0 用的泛函是PBE,一加入ISPIN时就会出错WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 24 |
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