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【求助】高精度优化后，计算能带时提示有问题
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这是我的INCAR SYSTEM = doped Startparameter for this run PREC = high # medium, high low ISTART = 0 # job : 0-new 1-cont 2-samecut ICHARG = 11 # charge: 1-file 2-atom 10-const EDIFF = 0.1E-04 # stopping-criterion for ELM NSW = 0 # number of steps for IOM IBRION = 2 # ionic relax: 0-MD 1-quasi-New 2-CG ISIF = 3 # stress and relaxation LREAL = Auto 优化时ICHARG = 2，改为11 计算能带时提示 running on 4 nodes distr: one band on 1 nodes, 4 groups vasp.5.2.8 07Jul10 complex POSCAR found type information on POSCAR C N POSCAR found : 2 types and 50 ions WARNING: for PREC=h ENMAX is automatically increase by 25 % this was not the case for versions prior to vasp.4.4 WARNING: for PREC=h ENMAX is automatically increase by 25 % this was not the case for versions prior to vasp.4.4 LDA part: xc-table for Pade appr. of Perdew WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR 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 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 就停止计算了 问题的出现好像是由于能带计算时把ENMAX增大，然后导致与前面优化是的ENMAX不一样就会提示的，那我是不是应该在优化时选用大一点的ENMAX就可以了？那ENMAX要多大呢？ |
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