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daidai~

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[求助] 求助：vasp优化出错！！！

在用vasp进行优化晶体时，出现了这样的错误信息，但不知道根本原因在什么地方，麻烦各位大侠指导一下啊！！
以下是 out 文件的内容：
running /opt/vasp/bin/vasp-intel.mpich on 16 LINUX ch_p4 processors
Created /home/liaoy271/vasp-lihaijiao/cif-NDI-CycloHexane-opt/PI11309
running on 16 nodes
distr:  one band on 4 nodes, 4 groups
vasp.4.6.36 17Feb09 complex
POSCAR found :  4 types and  116 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    The distance between some ions is very small                         |
|    please check the nearest neigbor list in the OUTCAR file             |
|       I HOPE YOU KNOW, WHAT YOU ARE  DOING                            |
|                                                                            |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          4
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.466579028730E+05 0.46658E+05 -0.23023E+05  5376 0.110E+03
DAV: 2    0.432967695633E+05 -0.33611E+04 -0.32721E+04  4528 0.451E+02
DAV: 3    0.430265038097E+05 -0.27027E+03 -0.26324E+03  4144 0.118E+02
DAV: 4    0.430181592116E+05 -0.83446E+01 -0.82865E+01  4376 0.188E+01
DAV: 5    0.430179938704E+05 -0.16534E+00 -0.16513E+00  4352 0.231E+00 0.223E+02
RMM: 6    0.440645298423E+05 0.10465E+04 -0.85207E+02  3872 0.528E+01 0.153E+02
RMM: 7    0.444508147350E+05 0.38628E+03 -0.17935E+03  4055 0.756E+01 0.580E+01
RMM: 8    0.445692884840E+05 0.11847E+03 -0.53496E+02  4160 0.270E+01 0.351E+01
RMM: 9    0.446637434712E+05 0.94455E+02 -0.64548E+01  3964 0.103E+01 0.256E+01
RMM:  10    0.446804700179E+05 0.16727E+02 -0.94208E+01  3977 0.124E+01 0.182E+01
RMM:  11    0.446946931090E+05 0.14223E+02 -0.16312E+01  3866 0.632E+00 0.101E+01
RMM:  12    0.446976549501E+05 0.29618E+01 -0.26086E+00  3941 0.218E+00 0.770E+00
RMM:  13    0.446986528602E+05 0.99791E+00 -0.15190E+00  3907 0.157E+00 0.631E+00
RMM:  14    0.446992856487E+05 0.63279E+00 -0.19948E+00  3930 0.204E+00 0.386E+00
RMM:  15    0.446993507132E+05 0.65064E-01 -0.80142E-01  3860 0.132E+00 0.265E+00
RMM:  16    0.446995118171E+05 0.16110E+00 -0.32102E-01  4000 0.738E-01 0.174E+00
RMM:  17    0.446994310176E+05 -0.80799E-01 -0.26387E-01  3984 0.625E-01 0.150E+00
RMM:  18    0.446994972974E+05 0.66280E-01 -0.53282E-02  3811 0.375E-01 0.772E-01
RMM:  19    0.446995019712E+05 0.46738E-02 -0.60477E-02  3984 0.318E-01 0.362E-01
RMM:  20    0.446995023925E+05 0.42129E-03 -0.70397E-03  3902 0.138E-01 0.225E-01
RMM:  21    0.446995008464E+05 -0.15461E-02 -0.92409E-03  3952 0.112E-01 0.234E-01
RMM:  22    0.446995026384E+05 0.17920E-02 -0.15420E-03  3288 0.619E-02 0.105E-01
RMM:  23    0.446995020558E+05 -0.58259E-03 -0.17440E-03  3338 0.531E-02 0.564E-02
RMM:  24    0.446995022038E+05 0.14797E-03 -0.17716E-04  2521 0.238E-02 0.339E-02
RMM:  25    0.446995021915E+05 -0.12355E-04 -0.81477E-05  2211 0.181E-02
1 F= 0.44699502E+05 E0= 0.44699502E+05  d E =0.446995E+05
damped:  g(F)=  0.530E+08 g(S)=  0.000E+00 dE (1.order)=-0.884E+08
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
bond charge predicted
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153
REAL_OPTLAY: internal error (1)    2640089    2643153

问题到底出在了什么地方啊？？？求原因

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1楼 2011-11-17 15:57:57

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pyuting

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uuv2010(金币+1): 多谢提示 2011-11-18 23:09:03
daidai~(金币+2): 2011-12-05 17:02:46

引用回帖:

1楼: Originally posted by daidai~ at 2011-11-17 15:57:57:
在用vasp进行优化晶体时，出现了这样的错误信息，但不知道根本原因在什么地方，麻烦各位大侠指导一下啊！！
以下是 out 文件的内容：
running /opt/vasp/bin/vasp-intel.mpich on 16 LINUX ch_p4 processors
C ...

你看一下是不是INCAR中的NSW设置错了，结构优化时不能是1哦，正常都会是100、150左右，你试试……

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2楼2011-11-18 12:58:40

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seaso

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贺仪(金币+1): 多谢指教！ 2011-11-18 16:24:55

The distance between some ions is very small                         |
|    please check the nearest neigbor list in the OUTCAR file             |
|       I HOPE YOU KNOW, WHAT YOU ARE  DOING

这里不是提示了吗？

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3楼2011-11-18 13:02:05

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zyuea

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uuv2010(金币+1): 多谢提示 2011-11-18 23:09:08

如果能正常算就不用管他，如果不能算就检查一下POSCAR,坐标有没有弄错

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4楼2011-11-18 18:31:19

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fzx2008

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uuv2010(金币+1): 多谢提示 2011-11-18 23:09:14

检查POSCAR是否把Direct写成Cart了

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5楼2011-11-18 19:03:48

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daidai~

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2楼: Originally posted by pyuting at 2011-11-18 12:58:40:
你看一下是不是INCAR中的NSW设置错了，结构优化时不能是1哦，正常都会是100、150左右，你试试……

NSW没错，我写了一个比较大的数值，9999，呵呵，这个肯定是够用的

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6楼2011-11-19 15:15:07

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daidai~

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4楼: Originally posted by zyuea at 2011-11-18 18:31:19:
如果能正常算就不用管他，如果不能算就检查一下POSCAR,坐标有没有弄错

POSCAR我用的就是Direct的坐标，内容如下：
NDI-CycloHexane-opt
1.000000
   7.004989011320049    -0.558120998550918    -1.000116944292960
   0.000000000000000    10.221302179506349    -1.133859671749008
   0.000000000000000    0.000000000000000    14.523999999999999
52 52 4 8
Direct
  0.2563886962702822 0.2854916001828322 0.0995680316397339
-0.3180590285580115  -0.1296816588863387  -0.1873545185157640
-0.0716632102047225 0.4322348737932086  -0.1696211717633248
-0.3867243753876360 0.4070089047739701  -0.1450205602747418
-0.4381163189607438 0.3084223543357202  -0.2372252743539481
-0.5221992488623007 0.5153501521893991  -0.2715454119173071
-0.3159176975757987 0.5776837036486345  -0.2304421913903733
-0.3450397989338930 0.5492867683861356  -0.3924033347886838
-0.4081376852097643 0.3997738953239531  -0.3954074577841470
-0.2448255089663329  -0.2915129799712987  -0.0919436072496013
  0.3294794604631465 0.1236524841237743 0.1949685042870578
  0.0830836421098576  -0.4382640485557730 0.1771663059785734
-0.0389722238762734  -0.3181347307220129 0.2966333707791338
  0.1658817734220868  -0.2530419171210905 0.3382668099189709
  0.1007853115628169  -0.4275139825170826 0.4217885041272987
  0.0523912313648071  -0.5240779755416715 0.3286399391973114
  0.3564602308390281  -0.5553159431486999 0.4000173205599776
  0.4195581171148994  -0.4058030700865175 0.4030214435554407
  0.3981448072927711  -0.4129402446440287 0.1525733322646462
  0.4495367508658790  -0.3145493639907902 0.2448316223505860
  0.5336196807674358  -0.5213793269519632 0.2791593976886009
  0.3273381294809337  -0.5836150435186932 0.2379949633802778
  0.0503926557814085 0.3123012257444598  -0.2890729610145734
-0.1544613415169517 0.2470127423585262  -0.3306528241476772
-0.0893648796576819 0.4214848077545182  -0.4141745183560049
-0.0408280440608579 0.5180565957532047  -0.3210155148071788
-0.2563886962702822  -0.2854916001828322  -0.0995680316397339
  0.3180590285580115 0.1296816588863387 0.1873545185157640
  0.0716632102047225  -0.4322348737932086 0.1696211717633248
  0.3867243753876360  -0.4070089047739701 0.1450205602747418
  0.4381163189607438  -0.3084223543357202 0.2372252743539481
  0.5221992488623007  -0.5153501521893991 0.2715454119173071
  0.3159176975757987  -0.5776837036486345 0.2304421913903733
  0.3450397989338930  -0.5492867683861356 0.3924033347886838
  0.4081376852097643  -0.3997738953239531 0.3954074577841470
  0.2448255089663329 0.2915129799712987 0.0919436072496013
-0.3294794604631465  -0.1236524841237743  -0.1949685042870578
-0.0830836421098576 0.4382640485557730  -0.1771663059785734
  0.0389722238762734 0.3181347307220129  -0.2966333707791338
-0.1658817734220868 0.2530419171210905  -0.3382668099189709
-0.1007853115628169 0.4275139825170826  -0.4217885041272987
-0.0523912313648071 0.5240779755416715  -0.3286399391973114
-0.3564602308390281 0.5553159431486999  -0.4000173205599776
-0.4195581171148994 0.4058030700865175  -0.4030214435554407
-0.3981448072927711 0.4129402446440287  -0.1525733322646462
-0.4495367508658790 0.3145493639907902  -0.2448316223505860
-0.5336196807674358 0.5213793269519632  -0.2791593976886009
-0.3273381294809337 0.5836150435186932  -0.2379949633802778
-0.0503926557814085  -0.3123012257444598 0.2890729610145734
  0.1544613415169517  -0.2470127423585262 0.3306528241476772
  0.0893648796576819  -0.4214848077545182 0.4141745183560049
  0.0408280440608579  -0.5180565957532047 0.3210155148071788
  0.0271235257746958 0.2794299746871916  -0.0587330572093161
  0.0713776994070941 0.1744237046862711 0.0009748038531056
  0.1985727597505359 0.2010338400010224 0.0823836508906312
-0.0159886046671891 0.0466747206588069  -0.0249289376892100
-0.2315492568766134  -0.1094021566746895  -0.1325821418821634
-0.1473235715762424 0.0170013192125558  -0.1085144374831663
-0.1938618315896677 0.1198283368852928  -0.1691005221631442
-0.1478945931714991 0.3530329950731498  -0.2010893701934673
-0.3554609430473288 0.3846486205449858  -0.2074748659836231
-0.3878664185781496 0.4994005183990484  -0.2642289775185213
-0.3279091510761905 0.4729326001983865  -0.3595227413494677
-0.0157030938695607  -0.2854591494497558 0.0662781914245647
-0.0599572675019591  -0.1803550445563298 0.0065779681367989
-0.1871523278454008  -0.2070630147635866  -0.0748385166753826
  0.0274090365723242  -0.0525082256363598 0.0324893474537704
  0.2429696887817484 0.1033729819121251 0.1401272760974120
  0.1587440034813774  -0.0230304939751201 0.1161284232544601
  0.2051395080959886  -0.1258653066219549 0.1767040693155992
  0.1594577804754483  -0.3589565399691108 0.2086525808022106
  0.0962171388007629  -0.3319830619251577 0.3042416817147713
  0.1334762978912661  -0.4477417842624700 0.3593235716503986
  0.3391868275825113  -0.4788717350425428 0.3669962231644883
  0.3668813749524639  -0.3906777953075501 0.2150200001988717
  0.3992868504832847  -0.5053318582691071 0.2717817495084258
-0.0847967068956278 0.3259538871625934  -0.2966965474995228
-0.1220558659861310 0.4417126094999058  -0.3518472889911951
-0.0271235257746958  -0.2794299746871916 0.0587330572093161
-0.0713776994070941  -0.1744237046862711  -0.0009748038531056
-0.1985727597505359  -0.2010338400010224  -0.0823836508906312
  0.0159886046671891  -0.0466747206588069 0.0249289376892100
  0.2315492568766134 0.1094021566746895 0.1325821418821634
  0.1473235715762424  -0.0170013192125558 0.1085144374831663
  0.1938618315896677  -0.1198283368852928 0.1691005221631442
  0.1478945931714991  -0.3530329950731498 0.2010893701934673
  0.3554609430473288  -0.3846486205449858 0.2074748659836231
  0.3878664185781496  -0.4994005183990484 0.2642289775185213
  0.3279091510761905  -0.4729326001983865 0.3595227413494677
  0.0157030938695607 0.2854591494497558  -0.0662781914245647
  0.0599572675019591 0.1803550445563298  -0.0065779681367989
  0.1871523278454008 0.2070630147635866 0.0748385166753826
-0.0274090365723242 0.0525082256363598  -0.0324893474537704
-0.2429696887817484  -0.1033729819121251  -0.1401272760974120
-0.1587440034813774 0.0230304939751201  -0.1161284232544601
-0.2051395080959886 0.1258653066219549  -0.1767040693155992
-0.1594577804754483 0.3589565399691108  -0.2086525808022106
-0.0962171388007629 0.3319830619251577  -0.3042416817147713
-0.1334762978912661 0.4477417842624700  -0.3593235716503986
-0.3391868275825113 0.4788717350425428  -0.3669962231644883
-0.3668813749524639 0.3906777953075501  -0.2150200001988717
-0.3992868504832847 0.5053318582691071  -0.2717817495084258
  0.0847967068956278  -0.3259538871625934 0.2966965474995228
  0.1220558659861310  -0.4417126094999058 0.3518472889911951
-0.1034976641402865 0.2470561711212705  -0.1409654873664494
  0.1149180960454216  -0.2529875109913291 0.1485871109123991
  0.1034976641402865  -0.2470561711212705 0.1409654873664494
-0.1149180960454216 0.2529875109913291  -0.1485871109123991
-0.3060675750576197 0.0965803810559547  -0.2410902484682101
  0.1020701101521446 0.3902602038122083  -0.0367954865560300
  0.3173452515639405  -0.1025195159001111 0.2485637302832306
-0.0906496782470096  -0.3961915436822669 0.0444171101019797
  0.3060675750576197  -0.0965803810559547 0.2410902484682101
-0.1020701101521446  -0.3902602038122083 0.0367954865560300
-0.3173452515639405 0.1025195159001111  -0.2485637302832306
  0.0906496782470096 0.3961915436822669  -0.0444171101019797

但真的没看出错误到底是出在了哪里，呵呵，求高手指点一下！！
谢谢

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7楼2011-11-19 15:19:16

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5楼: Originally posted by fzx2008 at 2011-11-18 19:03:48:
检查POSCAR是否把Direct写成Cart了

这个没有写错，真的就是Direct的形式

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8楼2011-11-19 15:19:48

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daidai~

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3楼: Originally posted by seaso at 2011-11-18 13:02:05:
The distance between some ions is very small                         |
|    please check the nearest neigbor list in the OUTCAR file             |
|       I HOPE YOU KNOW, WHAT YOU ARE ...

但是这个提示，我真的没看出错误处在了什么地方，还请您再细致的指导一下，应该从什么地方检查错误原因啊！谢谢，不胜感激

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9楼2011-11-19 15:20:56

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