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[求助]
DOS计算，奇怪的错误
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dos计算不运行，log文件是 running on 4 nodes distr: one band on 4 nodes, 1 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR Li Mn Mn P O POSCAR found : 5 types and 28 ions 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 ) APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) OUTCAR里最后几行是 maximum and minimum number of plane-waves per node : 2136 2062 maximum number of plane-waves: 8465 maximal index in each direction: IXMAX= 20 IYMAX= 11 IZMAX= 8 IXMIN=-20 IYMIN=-11 IZMIN= -9 NGX is ok and might be reduce to 82 NGY is ok and might be reduce to 46 NGZ is ok and might be reduce to 36 real space projection operators: total allocation : 56731.59 KBytes max/ min on nodes : 14193.84 14165.25 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) 我的INCAR文件是 SYSTEM = LMP-AFM-dos ISTART = 1; ICHARG = 11 GGA = PE; VOSKOWN = 1 ENCUT = 520 LDAU = .TRUE LDAUTYPE = 2 LDAUL = -1 2 2 -1 -1 LDAUU = 0 5.5 5.5 0 0 LDAUJ = 0 1 1 0 0 LMIXMIX = 4 ISPIN = 2 MAGMOM = 4*0 1*7 1*-7 1*7 1*-7 4*0 16*0 ISMEAR = -5 RWIGS = 1.376 1.323 1.323 1.233 0.820 NEDOS = 800 NBANDS = 142 NGX = 160; NGY = 96; NGZ = 72 NPAR = 1 ALGO = Fast AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 LORBIT =11 LREAL = Auto ADDGRID = .TRUE PREC = Accurate K点是6*18*18 实在是不知道参数那里有问题，恳请各位大侠帮我看一下，不甚感激！ [ 来自小组 锂电池世界 ] |
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2楼2013-07-17 14:55:55
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