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 » Abinit » 有關聲子eigen value的計算
52/1返回列表
查看: 1684  |  回复: 11
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

mouwat

铁虫 (初入文坛)

[求助] 有關聲子eigen value的計算

我用tnlo_2計算一層平面結構時是OK的  但在改變原子位置使其有點皺摺時就無法計算了  err檔中?K沒有對錯誤的敘述  請問該怎麼辦呢
回复此楼

» 猜你喜欢
1楼 2012-09-22 23:37:47
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

芋头头WXY

新虫 (初入文坛)
楼主能不能给我发一下你的tnlo_2.in文件？万分感谢！
赞一下 回复此楼
12楼2018-09-23 16:22:32
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 12 个回答

souledge

专家顾问 (著名写手)
★ ★
franch: 金币+2, 专家考核, 谢谢回帖交流 2012-09-24 12:57:28
看楼主的语言习惯是港台的，我还是用英语回复好了。
The error info can be found at the end of xxx.log file if you ran Abinit with command: abinit < xxx.files >& xxx.log, otherwise, it displays in your terminal.
I am not sure which kind of "error" you met, or what means "cannot calculate". By guessing, displacements of ion(s) broke the symmetry, thus the convergence of response function may become more difficult.
赞一下(1人) 回复此楼
思想重于技巧，内涵重于表象
2楼2012-09-23 00:16:06
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

mouwat

铁虫 (初入文坛)
???????:
2?: Originally posted by souledge at 2012-09-23 00:16:06
??????????????????????????????????????
The error info can be found at the end of xxx.log file if you ran Abinit with command: abinit < xxx.files >& xxx.log, otherwise, it display ...

???w??????  ?x?x????N??

sorry?????o?????Y??

err files:
mpiexec: Warning: tasks 2,4-15 exited with status 1.

tnlo_2????????岽??r???????????

input files??????
xred        0.33333 0.66667  0.5
               0.66667 0.33333  0.5
to
xred        0.33333 0.66667  0.5026208779
               0.66667 0.33333  0.4973791221
赞一下 回复此楼
3楼2012-09-23 00:42:40
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

souledge

专家顾问 (著名写手)
???????:
3?: Originally posted by mouwat at 2012-09-23 00:42:40
???w??????  ?x?x????N??

sorry?????o?????Y??

err files:
mpiexec: Warning: tasks 2,4-15 exited with status 1.

tnlo_2????????岽??r???????????

input files??????
xred         ...

Actually, the error info you provided was not really the proper one, since it was just a stop signal from MPI code, instead of that from Abinit.
Why don't you attach your full log or output file here? You can edit your first post and upload the file as accessory.
Further, you may download my tutorial about Abinit from the ??????? broad. That will give you some idea for finding error info from Abinit.
?????????δ???????????????????????MPI??????????????????Abinit???
??????log???????????????????????Σ?????????????????????????
????????????????????????????Abinit??????????????β???Abinit??????????
赞一下(1人) 回复此楼
思想重于技巧，内涵重于表象
4楼2012-09-23 10:11:45
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 12 个回答
普通表情 龙 兔 虎 猫
信息提示
关闭
请填处理意见
关闭