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sisime

新虫 (初入文坛)

应助: 0 (幼儿园)
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帖子: 39
在线: 53.9小时
虫号: 3100017
注册: 2014-03-29
性别: MM
专业: 半导体材料

[求助] VASP计算出错

主要问题是：计算结束之后CONTCAR文件为零，查看OUTCAR，发现有这样一句话：
positions in direct lattice
No initial velocities read in
又查看了 vasp.1443.stdout的文件，发现错误如下：
DAV: 4 -0.127600687953E+03 -0.55835E+01 -0.55481E+01 35688 0.145E+01
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
RHOSYG: internal error: stars are not distinct
请问：是哪里出问题了么?
这是我的INCAR设置：
SYSTEM = SnSe222
ISTART = 0
ICHARG = 2
PREC = Accurate
LREAL = .F.
IBRION = 2
ISIF = 2
NSW = 100
POTIM = 0.5
ISPIN = 2
ENCUT = 320
NELM = 500
EDIFFG = -0.05
EDIFF = 1E-05
LCHARG = .F.
LWAVE = .F.
ISMEAR = 1
SIGMA = 0.2
ALGO = Fast
NCORE = 24
麻烦大神指导指导哈