应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

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
41/1返回列表
查看: 1213  |  回复: 3
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

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
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:
1楼 2014-10-14 16:03:14
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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。
赞一下 回复此楼
2楼2014-10-14 19:40:56
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

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
赞一下 回复此楼
让一切都变得有趣
3楼2018-04-17 09:15:13
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

眼外的我

木虫 (正式写手)
。。原来是输错单词了
赞一下 回复此楼
让一切都变得有趣
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
相关版块跳转 我要订阅楼主 茶味果冻 的主题更新
41/1返回列表
普通表情 龙 兔 虎 猫
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[基金申请] 情人节自我反思：在爱情中有过遗憾吗？ +5 瞬息宇宙 2026-02-15 6/300 2026-02-18 12:51 by 月下雪林
[找工作] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 i3cz6qj6l2 2026-02-17 3/150 2026-02-18 11:09 by lqtl9djx19
[考博] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 i3cz6qj6l2 2026-02-17 3/150 2026-02-18 10:54 by lqtl9djx19
[考研] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 i3cz6qj6l2 2026-02-17 3/150 2026-02-18 10:39 by lqtl9djx19
[考研] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-17 3/150 2026-02-18 08:53 by lqtl9djx19
[硕博家园] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-17 3/150 2026-02-18 08:38 by lqtl9djx19
[找工作] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 pnpwoqbg8f 2026-02-17 4/200 2026-02-18 07:55 by lotyj5cz79
[基金申请] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-16 4/200 2026-02-18 07:40 by lotyj5cz79
[考研] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 pnpwoqbg8f 2026-02-16 4/200 2026-02-18 07:38 by lotyj5cz79
[硕博家园] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 pnpwoqbg8f 2026-02-16 4/200 2026-02-18 07:23 by lotyj5cz79
[论文投稿] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 pnpwoqbg8f 2026-02-16 4/200 2026-02-18 07:08 by lotyj5cz79
[公派出国] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-16 3/150 2026-02-18 06:53 by lotyj5cz79
[论文投稿] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-17 3/150 2026-02-18 00:40 by tk2gfblvuz
[找工作] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-17 4/200 2026-02-18 00:23 by tk2gfblvuz
[公派出国] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 pnpwoqbg8f 2026-02-17 3/150 2026-02-17 23:40 by tk2gfblvuz
[基金申请] 基金正文30页指的是报告正文还是整个申请书 +3 successhe 2026-02-16 4/200 2026-02-17 20:56 by successhe
[基金申请] 今年春晚有几个节目很不错，点赞！ +5 瞬息宇宙 2026-02-16 6/300 2026-02-17 12:49 by jymy19840415
[微米和纳米] 球磨粉体时遇到了大的问题，请指教！ 10+3 6sbiam 2026-02-12 15/750 2026-02-16 15:03 by tgzxzqj
[基金申请] 过年走亲戚时感受到了所开私家车的鄙视链 +3 瞬息宇宙 2026-02-15 5/250 2026-02-16 14:23 by aspect3000
[硕博家园] 江汉大学解明教授课题组招博士研究生/博士后 +3 cleverlyy 2026-02-12 3/150 2026-02-12 21:02 by qsdf1
信息提示
关闭
请填处理意见
关闭