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[求助]
用Vasp计算掺杂体系的能带图跟dos图在费米能级出无法对应，求大神解答一下
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BAND跟DOS图在费米能级处无法对应，对应的输入文件INCAR分别如下：band:SYSTEM = Fe-MoTe2ENCUT = 500PREC = AccurateNGX = 105NGY = 105NGZ = 135ISTART = 0ICHARG = 11ISMEAR = 0SIGMA = 0.1NELM = 300EDIFF = 1E-5EDIFFG = -0.02IBRION = -1POTIM = 0.1NSW = 0ISIF = 2ISPIN = 2LORBIT= 11LWAVE = .FALSE.ALGO = FastLREAL = AutoLVDW = .TRUE.LAECHG=TLCHARG=TLELF=TLVHAR=TVDW_RADIUS = 50.0VDW_S6 = 0.75VDW_D = 20.0VDW_C6=10.8000 24.6700 31.74VDW_R0=1.5620 1.6390 1.892NPAR = 1DOS:SYSTEM = Fe-MoTe2ENCUT = 500PREC = AccurateNGX = 108NGY = 108NGZ = 140ISTART = 0ICHARG = 2ISMEAR = 0SIGMA = 0.1NELM = 300EDIFF = 1E-5EDIFFG = -0.02IBRION = -1POTIM = 0.1NSW = 0ISIF = 2ISPIN = 2LORBIT= 11LWAVE = .FALSE.ALGO = FastLREAL = AutoLVDW = .TRUE.LAECHG=TLCHARG=TLELF=TLVHAR=TVDW_RADIUS = 50.0VDW_S6 = 0.75VDW_D = 20.0VDW_C6=10.8000 24.6700 31.74VDW_R0=1.5620 1.6390 1.892NPAR = 1希望有大神能够帮忙解答一下，谢谢！！！  发自小木虫Android客户端 |
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2楼2021-11-23 23:53:35