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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 » vasp计算层状结构
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VASP2010

新虫 (正式写手)

[求助] vasp计算层状结构

我建了一个SrTiO3和KNbO3的层状结构 想优化结构 结果不能计算 总是出错。错误提示是这个 FEWALD executed in parallel   求大神指导 怎么回事啊？
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1楼 2014-08-11 21:33:57
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VASP2010

新虫 (正式写手)
sto_knn_cubic
1.0
        5.9317002296         0.0000000000         0.0000000000
        0.0000000000         5.9317002296         0.0000000000
        0.0000000000         0.0000000000        19.4475994110
    O   K  Ti   Sr   Nb
   27   1  8    8    1
Direct
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2楼2014-08-11 21:35:23
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