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humeng0811

木虫 (正式写手)

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虫号: 1160835
注册: 2010-12-02
性别: MM
专业: 碳素材料与超硬材料

[求助] vasp计算能带报错

已经进行了自洽计算得到了CHGCAR和WAVECAR，一算能带就报错

running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  C
POSCAR found :  1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
  number of k-points has changed, file: 20 present: 12
  trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
charge-density read from file: ZBNC
LAPACK: Routine ZPOTRF failed!          1

这是INCAR:

SYSTEM=ZBNC
ENCUT=500
ISTART=1
ICHARG=11
ISMEAR=0
SIGMA=0.2
#ELECTRONIC PARAMETERS
NELM=100
NELMIN=2
NELMDL=-5
EDIFF=1E-6

#IONIC PARAMETERS
NSW=0
IBRION=2
POTIM=0.2
EDIFFG=-0.02
ISIF=3
ALGO=Fast

LREAL=.FALSE.
LELF=.F.
PREC=A

LCHARG=.T.
LWAVE=.T.

麻烦大家帮我看看问题出在那里呢？

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