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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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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
    0.0000000000000000   0.2500000000000001   0.0781600000000000
    0.0000000000000000   0.2500000000000001   0.4304800000000001
    0.0000000000000000   0.7500000000000001   0.0781600000000000
    0.0000000000000000   0.7500000000000001   0.4304800000000001
    0.7500000000000001   0.0000000000000000   0.0781600000000000
    0.7500000000000001   0.0000000000000000   0.4304800000000001
    0.2500000000000001   0.0000000000000000   0.0781600000000000
    0.2500000000000001   0.0000000000000000   0.4304800000000001
    0.2500000000000000   0.2500000000000000   0.6066300000000001
    0.2500000000000000   0.2500000000000000   0.2543199999999999
    0.7500000000000000   0.7500000000000000   0.6066300000000001
    0.7500000000000000   0.7500000000000000   0.2543199999999999
    0.7500000000000000   0.2500000000000000   0.6066300000000001
    0.7500000000000000   0.2500000000000000   0.2543199999999999
    0.2500000000000000   0.7500000000000000   0.6066300000000001
    0.2500000000000000   0.7500000000000000   0.2543199999999999
    0.5000000000000000   0.2500000000000001   0.0781600000000000
    0.5000000000000000   0.2500000000000001   0.4304800000000001
    0.5000000000000000   0.7500000000000001   0.0781600000000000
    0.5000000000000000   0.7500000000000001   0.4304800000000001
    0.7500000000000001   0.5000000000000000   0.0781600000000000
    0.7500000000000001   0.5000000000000000   0.4304800000000001
    0.2500000000000001   0.5000000000000000   0.0781600000000000
    0.2500000000000001   0.5000000000000000   0.4304800000000001
    0.5000000000000000   0.5000000000000000   0.8585900000000001
    0.0000000000000000   0.5000000000000000   0.8110500000000001
    0.5000000000000000   0.0000000000000000   0.8110500000000001
    0.0000000000000000   0.0000000000000000   0.8585900000000001
    0.2500000000000000   0.2500000000000000   0.0781600000000000
    0.2500000000000000   0.2500000000000000   0.4304800000000001
    0.7500000000000000   0.7500000000000000   0.0781600000000000
    0.7500000000000000   0.7500000000000000   0.4304800000000001
    0.7500000000000000   0.2500000000000000   0.0781600000000000
    0.7500000000000000   0.2500000000000000   0.4304800000000001
    0.2500000000000000   0.7500000000000000   0.0781600000000000
    0.2500000000000000   0.7500000000000000   0.4304800000000001
    0.0000000000000000   0.0000000000000000   0.6066300000000001
    0.0000000000000000   0.0000000000000000   0.2543199999999999
    0.5000000000000000   0.0000000000000000   0.6066300000000001
    0.5000000000000000   0.0000000000000000   0.2543199999999999
    0.0000000000000000   0.5000000000000000   0.6066300000000001
    0.0000000000000000   0.5000000000000000   0.2543199999999999
    0.5000000000000000   0.5000000000000000   0.6066300000000001
    0.5000000000000000   0.5000000000000000   0.2543199999999999
    0.5000000000000000   0.5000000000000000   0.8110500000000001
2楼2014-08-11 21:35:23
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