24小时热门版块排行榜    

查看: 1080  |  回复: 1

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?
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐,对您同样有帮助:

已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 VASP2010 的主题更新
信息提示
请填处理意见