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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 » QE(Pwscf) » pwscf输出文件报错，原子坐标被忽略
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茶味果冻

新虫 (小有名气)

[求助] pwscf输出文件报错，原子坐标被忽略 已有1人参与

Serial version
     Waiting for input...
     Reading input from standard input
Warning: card ATOMIC_POSITIONS{ALA} ignored
Warning: card O  0.000000 0.000000 0.082497 ignored
Warning: card O  0.250000 0.250000 0.330983 ignored
Warning: card O  0.000000 0.250000 0.206740 ignored
Warning: card O  0.250000 0.000000 0.455227 ignored
Warning: card O  0.250000 0.000000 0.248486 ignored
Warning: card O  0.000000 0.250000 0.000000 ignored
Warning: card O  0.250000 0.250000 0.124243 ignored
Warning: card O  0.000000 0.000000 0.372729 ignored
Warning: card O  0.500000 0.000000 0.082497 ignored
Warning: card O  0.750000 0.250000 0.330983 ignored
Warning: card O  0.500000 0.250000 0.206740 ignored
Warning: card O  0.750000 0.000000 0.455227 ignored
Warning: card O  0.750000 0.000000 0.248486 ignored
Warning: card O  0.500000 0.250000 0.000000 ignored
Warning: card O  0.750000 0.250000 0.124243 ignored
Warning: card O  0.500000 0.000000 0.372729 ignored
Warning: card O  0.000000 0.500000 0.082497 ignored
Warning: card O  0.250000 0.750000 0.330983 ignored
Warning: card O  0.000000 0.750000 0.206740 ignored
Warning: card O  0.250000 0.500000 0.455227 ignored
Warning: card O  0.250000 0.500000 0.248486 ignored
Warning: card O  0.000000 0.750000 0.000000 ignored
Warning: card O  0.250000 0.750000 0.124243 ignored
Warning: card O  0.000000 0.500000 0.372729 ignored
Warning: card O  0.500000 0.500000 0.082497 ignored
Warning: card O  0.750000 0.750000 0.330983 ignored
Warning: card O  0.500000 0.750000 0.206740 ignored
Warning: card O  0.750000 0.500000 0.455227 ignored
Warning: card O  0.750000 0.500000 0.248486 ignored
Warning: card O  0.500000 0.750000 0.000000 ignored
Warning: card O  0.750000 0.750000 0.124243 ignored
Warning: card O  0.500000 0.500000 0.372729 ignored
Warning: card S  0.443030 0.593178 0.588582 ignored
Warning: card S  0.864149 0.931579 0.693768 ignored
Warning: card TI 0.000000 0.000000 0.476099 ignored
Warning: card TI 0.250000 0.250000 0.227613 ignored
Warning: card TI 0.000000 0.250000 0.103370 ignored
Warning: card TI 0.250000 0.000000 0.351856 ignored
Warning: card TI 0.500000 0.000000 0.476099 ignored
Warning: card TI 0.750000 0.250000 0.227613 ignored
Warning: card TI 0.500000 0.250000 0.103370 ignored
Warning: card TI 0.750000 0.000000 0.351856 ignored
Warning: card TI 0.000000 0.500000 0.476099 ignored
Warning: card TI 0.250000 0.750000 0.227613 ignored
Warning: card TI 0.000000 0.750000 0.103370 ignored
Warning: card TI 0.250000 0.500000 0.351856 ignored
Warning: card TI 0.500000 0.500000 0.476099 ignored
Warning: card TI 0.750000 0.750000 0.227613 ignored
Warning: card TI 0.500000 0.750000 0.103370 ignored
Warning: card TI 0.750000 0.500000 0.351856 ignored
Warning: card CD 0.684842 0.685878 0.536555 ignored
Warning: card CD 0.596685 0.749973 0.683086 ignored
Warning: card K_POINTS{AUTOMATIC} ignored
Warning: card 4 4 4 1 1 1 ignored

做relax计算，以运行就直接stop，out文件中错误在此，该怎么解决，就专家解决啊
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1楼 2014-10-14 16:03:14
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liqizuiyang

木虫 (著名写手)
ATOMIC_POSITIONS{ALA}

这里少了一个字母，具体查PW/Doc/input_pw.html。
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2楼2014-10-14 19:40:56
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眼外的我

木虫 (正式写手)

【答案】应助回帖

这一般是什么问题？我也遇到了
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3楼2018-04-17 09:15:13
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眼外的我

木虫 (正式写手)
。。原来是输错单词了
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4楼2018-04-17 09:17:12
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
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