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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 【求助】vasp优化出现错误，请指点！！
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zhangdelin0000

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[交流] 【求助】vasp优化出现错误，请指点！！ 已有2人参与

本人最近用VASP进行三层膜加真空层的优化，结果优化几步后能量巨大，
  free energy    TOTEN  =       817.93043991 eV
Free energy of the ion-electron system (eV)
  free energy    TOTEN  =      3018.65049565 eV
Free energy of the ion-electron system (eV)
  free energy    TOTEN  =      1770.63471432 eV
Free energy of the ion-electron system (eV)
  free energy    TOTEN  =      2731.54254256 eV
Free energy of the ion-electron system (eV)
  free energy    TOTEN  =      2795.06504871 eV
并且log中出现了以下错误，请高人指点迷津！非常感谢！
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
LAPACK: Routine ZPOTRF failed!           1
LAPACK: Routine ZPOTRF failed!           1
LAPACK: Routine ZPOTRF failed!           1
LAPACK: Routine ZPOTRF failed!           1

[ Last edited by zhangdelin0000 on 2010-8-15 at 19:23 ]
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1楼 2010-08-15 19:21:23
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ApolloYang

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zhangdelin0000(金币+1): 2010-08-16 10:34:07
WARNING: CNORMN: search vector ill defined

帖POSCAR看看
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2楼2010-08-16 08:30:59
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zhangdelin0000

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我的POSCARR如下，请指点，非常感谢！！
Cr24Al9Fe9Co18
   1.00000000000000
      4.064261216451960       0.000000000000000       0.000000000000000
      0.000000000000000       4.064261216451960       0.000000000000000
      0.000000000000000       0.000000000000000      54.073299871253965
   9 24 9 18
Selective dynamics
Direct
     0.5000000000000000   0.5000000000000001   0.0795725433854536  T T T # Al
     0.4999999999999999   0.5000000000000001   0.1856692678993918  T T T # Al
     0.9999999999999989   0.0000000000000001   0.0265241811284845  T T T # Al
     0.9999999999999989  -0.0000000000000001   0.1326209056424227  T T T # Al
     0.5000000000000000   0.5000000000000000   0.6028723963374049  T T T # Al
     0.5000000000000000   0.5000000000000000   0.7089691208513430  T T T # Al
     0.5000000000000000   0.5000000000000000   0.8150658453652812  T T T # Al
     0.9999999999999998   0.0000000000000001   0.6559207585943739  T T T # Al
     0.9999999999999998   0.0000000000000001   0.7620174831083121  T T T # Al
    -0.0000000000000000   1.0000000000000000   0.2858397767225925  T T T # Cr
    -0.0000000000000000   1.0000000000000000   0.3391858829685235  T T T # Cr
    -0.0000000000000000   1.0000000000000000   0.3925319892144545  T T T # Cr
    -0.0000000000000000   1.0000000000000000   0.4458780954603855  T T T # Cr
    -0.0000000000000000   1.0000000000000000   0.4992242017063165  T T T # Cr
    -0.0000000000000000   1.0000000000000000   0.5525703079522474  T T T # Cr
     0.5000000000000000   0.5000000000000000   0.2858397767225925  T T T # Cr
     0.5000000000000000   0.5000000000000000   0.3391858829685235  T T T # Cr
     0.5000000000000000   0.5000000000000000   0.3925319892144545  T T T # Cr
     0.5000000000000000   0.5000000000000000   0.4458780954603855  T T T # Cr
     0.5000000000000000   0.5000000000000000   0.4992242017063165  T T T # Cr
     0.5000000000000000   0.5000000000000000   0.5525703079522474  T T T # Cr
    -0.0000000000000000   0.5000000000000000   0.2591667235996271  T T T # Cr
    -0.0000000000000000   0.5000000000000000   0.3125128298455581  T T T # Cr
    -0.0000000000000000   0.5000000000000000   0.3658589360914890  T T T # Cr
    -0.0000000000000000   0.5000000000000000   0.4192050423374200  T T T # Cr
    -0.0000000000000000   0.5000000000000000   0.4725511485833510  T T T # Cr
    -0.0000000000000000   0.5000000000000000   0.5258972548292820  T T T # Cr
     0.5000000000000000   1.0000000000000002   0.2591667235996271  T T T # Cr
     0.5000000000000000   1.0000000000000002   0.3125128298455581  T T T # Cr
     0.5000000000000000   1.0000000000000002   0.3658589360914890  T T T # Cr
     0.5000000000000000   1.0000000000000002   0.4192050423374200  T T T # Cr
     0.5000000000000000   1.0000000000000002   0.4725511485833510  T T T # Cr
     0.5000000000000000   1.0000000000000002   0.5258972548292820  T T T # Cr
     0.0000000000000001   0.0000000000000000   0.0795725433854536  T T T # Fe
     0.0000000000000001  -0.0000000000000002   0.1856692678993918  T T T # Fe
     0.5000000000000000   0.5000000000000001   0.0265241811284845  T T T # Fe
     0.4999999999999999   0.5000000000000001   0.1326209056424227  T T T # Fe
    -0.0000000000000001   0.0000000000000000   0.6028723963374049  T T T # Fe
    -0.0000000000000001   0.0000000000000000   0.7089691208513429  T T T # Fe
    -0.0000000000000001   0.0000000000000000   0.8150658453652812  T T T # Fe
     0.4999999999999999   0.5000000000000000   0.6559207585943739  T T T # Fe
     0.4999999999999999   0.5000000000000000   0.7620174831083121  T T T # Fe
     0.4999999999999999   0.0000000000000001  -0.0000000000000000  T T T # Co
     0.4999999999999996  -0.0000000000000001   0.1060967245139381  T T T # Co
     0.4999999999999993  -0.0000000000000001   0.2121934490278763  T T T # Co
     1.0000000000000000   0.4999999999999998   0.0530483622569691  T T T # Co
     1.0000000000000002   0.4999999999999994   0.1591450867709073  T T T # Co
     0.5000000000000001   1.0000000000000000   0.0530483622569691  T T T # Co
     0.4999999999999994   1.0000000000000011   0.1591450867709073  T T T # Co
    -0.0000000000000001   0.5000000000000001  -0.0000000000000000  T T T # Co
     0.0000000000000001   0.5000000000000001   0.1060967245139381  T T T # Co
     0.0000000000000001   0.4999999999999999   0.2121934490278763  T T T # Co
     0.5000000000000000  -0.0000000000000000   0.6293965774658894  T T T # Co
     0.5000000000000000  -0.0000000000000000   0.7354933019798275  T T T # Co
     1.0000000000000000   0.4999999999999999   0.6824449397228585  T T T # Co
     1.0000000000000000   0.4999999999999999   0.7885416642367966  T T T # Co
     0.4999999999999998   0.9999999999999998   0.6824449397228585  T T T # Co
     0.4999999999999998   0.9999999999999998   0.7885416642367966  T T T # Co
    -0.0000000000000000   0.5000000000000000   0.6293965774658894  T T T # Co
    -0.0000000000000000   0.5000000000000000   0.7354933019798275  T T T # Co

INCAR中我设置了磁矩，Co是正的，Fe是负的磁矩

[ Last edited by zhangdelin0000 on 2010-8-16 at 10:33 ]
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3楼2010-08-16 10:32:06
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nkleof

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★
cenwanglai(金币+1):谢谢回复！ 2010-08-17 14:25:54
引用回帖:
Originally posted by zhangdelin0000 at 2010-08-16 10:32:06:
我的POSCARR如下，请指点，非常感谢！！
Cr24Al9Fe9Co18
   1.00000000000000
      4.064261216451960       0.000000000000000       0.000000000000000
      0.000000000000000       4.064261216451960  ...

你这个结构似乎是有点问题，为什么所有的Cr原子都堆在中间？而且和其他的原子层有一个小的间隙？不知道是不是人工设计的这种结构。
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4楼2010-08-17 10:28:08
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c03185

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5楼2012-04-26 22:39:08
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c03185

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★
小木虫: 金币+0.5, 给个红包，谢谢回帖
引用回帖:
1354362楼: Originally posted by zhangdelin0000 at 2010-08-15 19:21:23:
本人最近用VASP进行三层膜加真空层的优化，结果优化几步后能量巨大，
  free energy    TOTEN  =       817.93043991 eV
Free energy of the ion-electron system (eV)
  free energy    TOTEN  =      3018. ...

我也遇到了同样的问题。。
请问你的这个问题解决了吗？
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6楼2012-04-26 22:39:59
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relonfbq

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★
小木虫: 金币+0.5, 给个红包，谢谢回帖
请问楼主是怎么解决的？
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7楼2013-06-15 16:41:39
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