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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.E+05& & 0.46658E+05& &-0.276& &0.110E+03
DAV:& &2& &&&0.E+05& &-0.33611E+04& &-0.328& &0.451E+02
DAV:& &3& &&&0.E+05& &-0.27027E+03& &-0.244& &0.118E+02
DAV:& &4& &&&0.E+05& &-0.83446E+01& &-0.876& &0.188E+01
DAV:& &5& &&&0.E+05& &-0.16534E+00& &-0.152& &0.231E+00& & 0.223E+02
RMM:& &6& &&&0.E+05& & 0.10465E+04& &-0.872& &0.528E+01& & 0.153E+02
RMM:& &7& &&&0.E+05& & 0.38628E+03& &-0.155& &0.756E+01& & 0.580E+01
RMM:& &8& &&&0.E+05& & 0.11847E+03& &-0.560& &0.270E+01& & 0.351E+01
RMM:& &9& &&&0.E+05& & 0.94455E+02& &-0.664& &0.103E+01& & 0.256E+01
RMM:&&10& &&&0.E+05& & 0.16727E+02& &-0.977& &0.124E+01& & 0.182E+01
RMM:&&11& &&&0.E+05& & 0.14223E+02& &-0.166& &0.632E+00& & 0.101E+01
RMM:&&12& &&&0.E+05& & 0.29618E+01& &-0.241& &0.218E+00& & 0.770E+00
RMM:&&13& &&&0.E+05& & 0.99791E+00& &-0.107& &0.157E+00& & 0.631E+00
RMM:&&14& &&&0.E+05& & 0.63279E+00& &-0.130& &0.204E+00& & 0.386E+00
RMM:&&15& &&&0.E+05& & 0.65064E-01& &-0.860& &0.132E+00& & 0.265E+00
RMM:&&16& &&&0.E+05& & 0.16110E+00& &-0.300& &0.738E-01& & 0.174E+00
RMM:&&17& &&&0.E+05& &-0.80799E-01& &-0.284& &0.625E-01& & 0.150E+00
RMM:&&18& &&&0.E+05& & 0.66280E-01& &-0.511& &0.375E-01& & 0.772E-01
RMM:&&19& &&&0.E+05& & 0.46738E-02& &-0.684& &0.318E-01& & 0.362E-01
RMM:&&20& &&&0.E+05& & 0.42129E-03& &-0.702& &0.138E-01& & 0.225E-01
RMM:&&21& &&&0.E+05& &-0.15461E-02& &-0.952& &0.112E-01& & 0.234E-01
RMM:&&22& &&&0.E+05& & 0.17920E-02& &-0.188& &0.619E-02& & 0.105E-01
RMM:&&23& &&&0.E+05& &-0.58259E-03& &-0.138& &0.531E-02& & 0.564E-02
RMM:&&24& &&&0.E+05& & 0.14797E-03& &-0.121& &0.238E-02& & 0.339E-02
RMM:&&25& &&&0.E+05& &-0.12355E-04& &-0.811& &0.181E-02
& &1 F= 0. E0= 0.&&d E =0.
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
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
POSCAR我用的就是Direct的坐标，内容如下：
NDI-CycloHexane-opt
& && & 7.049& && &-0.918& && &-1.960
& && & 0.000& && &10.349& && &-1.008
& && & 0.000& && & 0.000& && &14.999
&&0.2822& &0.8322& &0.7339
-0.0115&&-0.3387&&-0.7640
-0.7225& &0.2086&&-0.3248
-0.6360& &0.9701&&-0.7418
-0.7438& &0.7202&&-0.9481
-0.3007& &0.3991&&-0.3071
-0.7987& &0.6345&&-0.3733
-0.8930& &0.1356&&-0.6838
-0.7643& &0.9531&&-0.1470
-0.3329&&-0.2987&&-0.6013
&&0.1465& &0.7743& &0.0578
&&0.8576&&-0.7730& &0.5734
-0.2734&&-0.0129& &0.1338
&&0.0868&&-0.0905& &0.9709
&&0.8169&&-0.0826& &0.2987
&&0.8071&&-0.6715& &0.3114
&&0.0281&&-0.6999& &0.9776
&&0.8994&&-0.5175& &0.4407
&&0.7711&&-0.0287& &0.6462
&&0.8790&&-0.7902& &0.5860
&&0.4358&&-0.9632& &0.6009
&&0.9337&&-0.6932& &0.2778
&&0.4085& &0.4598&&-0.5734
-0.9517& &0.5262&&-0.6772
-0.6819& &0.5182&&-0.0049
-0.8579& &0.2047&&-0.1788
-0.2822&&-0.8322&&-0.7339
&&0.0115& &0.3387& &0.7640
&&0.7225&&-0.2086& &0.3248
&&0.6360&&-0.9701& &0.7418
&&0.7438&&-0.7202& &0.9481
&&0.3007&&-0.3991& &0.3071
&&0.7987&&-0.6345& &0.3733
&&0.8930&&-0.1356& &0.6838
&&0.7643&&-0.9531& &0.1470
&&0.3329& &0.2987& &0.6013
-0.1465&&-0.7743&&-0.0578
-0.8576& &0.7730&&-0.5734
&&0.2734& &0.0129&&-0.1338
-0.0868& &0.0905&&-0.9709
-0.8169& &0.0826&&-0.2987
-0.8071& &0.6715&&-0.3114
-0.0281& &0.6999&&-0.9776
-0.8994& &0.5175&&-0.4407
-0.7711& &0.0287&&-0.6462
-0.8790& &0.7902&&-0.5860
-0.4358& &0.9632&&-0.6009
-0.9337& &0.6932&&-0.2778
-0.4085&&-0.4598& &0.5734
&&0.9517&&-0.5262& &0.6772
&&0.6819&&-0.5182& &0.0049
&&0.8579&&-0.2047& &0.1788
&&0.6958& &0.1916&&-0.3161
&&0.0941& &0.2711& &0.1056
&&0.5359& &0.0224& &0.6312
-0.1891& &0.8069&&-0.2100
-0.6134&&-0.6895&&-0.1634
-0.2424& &0.5558&&-0.1663
-0.6677& &0.2928&&-0.1442
-0.4991& &0.1498&&-0.4673
-0.3288& &0.9858&&-0.6231
-0.1496& &0.0484&&-0.5213
-0.1905& &0.3865&&-0.4677
-0.5607&&-0.7558& &0.5647
-0.9591&&-0.3298& &0.7989
-0.4008&&-0.5866&&-0.3826
&&0.3242&&-0.3598& &0.7704
&&0.7484& &0.1251& &0.4120
&&0.3774&&-0.1201& &0.4601
&&0.9886&&-0.9549& &0.5992
&&0.4483&&-0.1108& &0.2106
&&0.7629&&-0.1577& &0.7713
&&0.2661&&-0.4700& &0.3986
&&0.5113&&-0.5428& &0.4883
&&0.4639&&-0.5501& &0.8717
&&0.2847&&-0.1071& &0.4258
-0.6278& &0.5934&&-0.5228
-0.1310& &0.9058&&-0.1951
-0.6958&&-0.1916& &0.3161
-0.0941&&-0.2711&&-0.1056
-0.5359&&-0.0224&&-0.6312
&&0.1891&&-0.8069& &0.2100
&&0.6134& &0.6895& &0.1634
&&0.2424&&-0.5558& &0.1663
&&0.6677&&-0.2928& &0.1442
&&0.4991&&-0.1498& &0.4673
&&0.3288&&-0.9858& &0.6231
&&0.1496&&-0.0484& &0.5213
&&0.1905&&-0.3865& &0.4677
&&0.5607& &0.7558&&-0.5647
&&0.9591& &0.3298&&-0.7989
&&0.4008& &0.5866& &0.3826
-0.3242& &0.3598&&-0.7704
-0.7484&&-0.1251&&-0.4120
-0.3774& &0.1201&&-0.4601
-0.9886& &0.9549&&-0.5992
-0.4483& &0.1108&&-0.2106
-0.7629& &0.1577&&-0.7713
-0.2661& &0.4700&&-0.3986
-0.5113& &0.5428&&-0.4883
-0.4639& &0.5501&&-0.8717
-0.2847& &0.1071&&-0.4258
&&0.6278&&-0.5934& &0.5228
&&0.1310&&-0.9058& &0.1951
-0.2865& &0.2705&&-0.4494
&&0.4216&&-0.3291& &0.3991
&&0.2865&&-0.2705& &0.4494
-0.4216& &0.3291&&-0.3991
-0.6197& &0.9547&&-0.2101
&&0.1446& &0.2083&&-0.0300
&&0.9405&&-0.1111& &0.2306
-0.0096&&-0.2669& &0.9797
&&0.6197&&-0.9547& &0.2101
-0.1446&&-0.2083& &0.0300
-0.9405& &0.1111&&-0.2306
&&0.0096& &0.2669&&-0.9797
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！！
这个没有写错，真的就是Direct的形式
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
改小了，还是不行
确实是这样的原因，是点群的对称性决定的了，谢谢指导
周期性后重叠了怎么改？
研究生必备与500万研究生在线互动！
扫描下载送金币863加576等于287错误的原因在哪_百度知道
863加576等于287错误的原因在哪
我有更好的答案
863-576 = 287
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