计算电子态密度的时候出现问题：1.先做了一步自洽计算  INCAR如下：
SYSTEM=Al-fcc
PREC=Accurate
EDIFF=0.1E-04
ENCUT= 400.0
ISTART= 0
ISMEAR= 1  
SIGMA=0.2



第二部，把CHGCAR，CHG, WAVECAR,  KPOINTS, POSCAR，POTCAR，复制到另一个文件夹下，进行一步非自洽计算：INCAR如下：
SYSTEM = Al-fcc
ENCUT=400
ISTART=1
ICHARG = 11
PREC=Normal
LREAL=.F.
IBRION=-1
ISIF=2
NSW=0
POTIM=0.5
EDIFFG=-0.05
NGX=58
NGY=58
NGZ=44
NELM=60
EDIFF=0.1E-04

LCHARG = .TRUE.
LWAVE = .TRUE.
ISMEAR=-5
SIGMA=0.2
ALGO=Fast
LORBIT=10
NEDOS=1000
EMIN=-19.94
EMAX=6.80
NBANDS=48



EMIN, EMAX， NBANDS都是按上一步的EIGENVALUE文件夹里面的给出。NGX,NGY,NGZ按OUTCAR里面的WARNING给出。给出的错误如下：
found WAVECAR, reading the header
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
WARNING: dimensions on CHGCAR file are different
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10



OUTCAR给出的提示是： maximum and minimum number of plane-waves per node :      2337     2268

maximum number of plane-waves:      9289
maximum index in each direction:
   IXMAX=   14   IYMAX=   14   IZMAX=   10
   IXMIN=  -14   IYMIN=  -14   IZMIN=  -11

NGX is ok and might be reduce to  58
NGY is ok and might be reduce to  58
NGZ is ok and might be reduce to  44

parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

按照OUTCAR给出的提示，minimum data exchange during FFTs selected (reduces bandwidth)。说是内存不足。想问下诸位有何高见？ 返回小木虫查看更多