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杨桥西路

新虫 (小有名气)

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虫号: 7118533
注册: 2017-08-30
专业: 理论和计算化学

[求助] HSE+SOC计算能带出错，恳求高人指点迷津

我最近用HSE06+SOC计算材料的能带，因为有重金属需要考虑SOC效应，INCAR如下：
ENCUT=500
ISTART=1
ICHARG=2
EDIFF=1E-5
ISMEAR=0
PREC=Accurate
IALGO=38
LREAL=Auto
GGA=PE
LHFCALC=.TRUE.
HFSCREEN=0.2
TIME=0.4
PRECFOCK=Fast
AEXX=0.5
LSORBIT=.TRUE.
LMAXMIX=4
SAXIS=0 0 1
NBANDS=192
GGA_COMPAT=.FALSE.
ISYM=0

计算能带出现如下错误：
found WAVECAR, reading the header
  number of k-points has changed, file: 13 present: 26
  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
reading wavefunctions of collinear run, up
the WAVECAR file was read sucessfully
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1
LAPACK: Routine ZPOTRF failed!          1       14          1

各位大神，遇到这种情况，应该怎么办。解决的措施是什么，恳求指导。

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