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zuocuiping木虫 (职业作家)
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vasp出错请教
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在计算Yb掺杂时，老是出现能带数目不够，我设置大一点，还是提示这个错误 我的INCAR SYSTEM=OYbLuW ENCUT=400 ISTART = 0 # job : 0-new 1-cont 2-samecut ICHARG =2 # charge: 1-file 2-atom 10-const EDIFF = 1E-04 # stopping-criterion for ELM(for large system setting 0.1E-03) EDIFFG=-0.03 NSW = 1000 # number of steps for IOM IBRION = 2 # ionic relax: 0-MD 1-quasi-New 2-CG ISIF = 3 # stress and relaxation ISMEAR=0 SIGMA=0.05 ISPIN=2 LREAL=Auto IALGO = 48 #ISYM=0 NUPDOWN=1 #NBANDS=600 NELECT=783 #ADDGRID = TRUE LMAXMIX = 6 PREC = Accurate # medium, high low LWAVE=.FALSE. # not write WAVECAR file LCHARG=.FALSE. # not write CHGCAR and CHG KPOINTS Automatic 0 Monkhorst Pack 2 1 1 0 0 0 POTCAR 都是取PBE的赝势 出现错误的提示为 Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file 'INCAR' to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to | | include a few unoccupied bands to accelerate the convergence of | | molecular dynamics runs (even for insulators or semiconductors). | | Because the presence of unoccupied bands improves wavefunction | | prediction, and helps to suppress 'band-crossings.' | 然后就自动停止计算了！ |
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木虫 (职业作家)
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2楼2017-12-12 16:59:59