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标题: 请教计算能带出现这样的提示，怎样解决？ [打印本页]

作者
Author: wmg166 时间: 2022-9-1 11:33
标题: 请教计算能带出现这样的提示，怎样解决？
请教大神，计算能带，刚开始计算就停止了，出现附图这样的提示（BADTERMINATION OF  ONE  OF YOUR APPLLICATION PROCESS ,pid 27418 running at node 1 ,EXIT CODE : 9  ），怎样解决？ INCAR 为：
Global Parameters
ISTART =  1          (Read existing wavefunction; if there)
ISPIN  =  1          (Non-Spin polarised DFT)
ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.    (Projection operators: automatic)
ENCUT  =  420       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (Precision level)
LWAVE  = .TRUE.       (Write WAVECAR or not)
LCHARG = .TRUE.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid; helps GGA convergence)
LORBIT = 10
NEDOS = 1000
EMIN = -10
EMAX = 25
NBANDS = 504
Static Calculation
ISMEAR =  0          (gaussian smearing method)
SIGMA  =  0.05       (please check the width of the smearing)
NELM =  60          (Max electronic SCF steps)
EDIFF  =  1E-05       (SCF energy convergence; in eV)
LDAU =.TRUE.
LDATYPE= 2
  LDAUL =  -1 -1 -1 -1  2
  LDAUU = 0  0  0  0  2
  LDAUJ = 0 0  0  0  0
  LMAXMIN= 4

作者
Author: Photon 时间: 2022-9-1 14:57
有可能是核数或者内存不够吧

作者
Author: 876449830 时间: 2022-9-1 16:57
静态自洽生成WAVECAR和CHGCAR了？怎么band计算再生成这两呢？

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