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新虫 (著名写手)

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注册: 2013-11-04
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专业: 零件成形制造

[求助] 求助一个关于玻恩有效电荷计算时出的问题

长话短说，我的nohup记录里显示的错误信息是这样的，我贴出最后一部分：
0.145E+02
RMM: 3 -0.383204069997E+01 -0.46303E+00 -0.17514E+00  6398 0.287E+00 0.129E+02
RMM: 4 -0.477033159210E+01 -0.93829E+00 -0.10913E+00  5987 0.501E+00 0.339E+02
RMM: 5 -0.391945255099E+01 0.85088E+00 -0.81343E-01  6059 0.383E+00 0.290E+01
RMM: 6 -0.393620865539E+01 -0.16756E-01 -0.10949E-01  6854 0.115E+00 0.106E+01
RMM: 7 -0.393941379794E+01 -0.32051E-02 -0.39922E-02  7444 0.394E-01 0.964E+00
RMM: 8 -0.394871562745E+01 -0.93018E-02 -0.21078E-02  7320 0.256E-01 0.237E+00
RMM: 9 -0.394791486395E+01 0.80076E-03 -0.15594E-02  7435 0.166E-01 0.853E-01
RMM:  10 -0.394810043800E+01 -0.18557E-03 -0.12203E-02  6766 0.127E-01 0.101E+00
RMM:  11 -0.394769443408E+01 0.40600E-03 -0.92701E-03  6903 0.110E-01 0.455E-01
change of polarisation eV/A/(eV/A) component  1 :    7.715    0.000    0.003
dielectric tensor                component  1 :    6.832    0.000    0.002
./pp: line 2:  4337 Segmentation fault    /public/jzh/vasp

之前的部分都是挺正常的计算步骤，但是到最后一步就Segmentation fault了；
另外我的INCAR：
SYSTEM=PLPK
ENCUT=450
PREC=Normal
ISMEAR=0
SIGMA=0.05
EDIFF=1E-3
ISTART=0
ICHARG=2
IBRION=8
POTIM=0.1
LEPSILON=.TRUE.

LDAU=.TRUE.
LDAUTYPE=2
LDAUL=-1 -1 3 -1 -1 -1 -1 -1 -1
LDAUU=0 0 6 0 0 0 0 0 0
LDAUJ=0 0 0 0 0 0 0 0 0
LDAUPRINT=2

POSCAR：
data_PLPK
1.00000000000000
   3.8900000000000001 0.0000000000000000 0.0000000000000000
   0.0000000000000000 3.8900000000000001 0.0000000000000000
   0.0000000000000000 0.0000000000000000 15.8200000000000003
Pb Ti La Al Pb Ti K Nb O
   1    1    1    1    1    1    1    1 12
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0088535955409757 F F T
  0.5000000000000000  0.5000000000000000  0.1265496265529463 F F T
  0.0000000000000000  0.0000000000000000  0.2621106395516985 F F T
  0.5000000000000000  0.5000000000000000  0.3788441205999883 F F T
  0.0000000000000000  0.0000000000000000  0.5022280261121467 F F T
  0.5000000000000000  0.5000000000000000  0.6135346270843175 F F T
  0.0000000000000000  0.0000000000000000  0.7363011761199940 F F T
  0.5000000000000000  0.5000000000000000  0.8672130505391781 F F T
  0.5000000000000000  0.0000000000000000  0.1283590778375784 F F T
  0.0000000000000000  0.5000000000000000  0.1283590778375784 F F T
  0.5000000000000000  0.5000000000000000  0.0057935019851295 F F T
  0.5000000000000000  0.0000000000000000  0.3708573601260867 F F T
  0.0000000000000000  0.5000000000000000  0.3708573601260867 F F T
  0.5000000000000000  0.5000000000000000  0.2510328585720868 F F T
  0.5000000000000000  0.0000000000000000  0.6179036148655629 F F T
  0.0000000000000000  0.5000000000000000  0.6179036148655629 F F T
  0.5000000000000000  0.5000000000000000  0.4958754016268385 F F T
  0.5000000000000000  0.0000000000000000  0.8836586477934896 F F T
  0.0000000000000000  0.5000000000000000  0.8836586477934896 F F T
  0.5000000000000000  0.5000000000000000  0.7501059744692649 F F T

POTCAR用的标准PAW赝势，K网格取得和优化计算时一样的6 6 2；
请问这样的错误是什么引起的呢，按理说用LEPSILON算玻恩有效电荷不应该有这样的问题啊，而且我的晶胞还不是特别大，请同行们帮帮忙分析分析！

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