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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 » Abinit » 有關聲子eigen value的計算
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mouwat

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[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
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1楼 2012-09-22 23:37:47
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souledge

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franch: 金币+2, 谢谢回帖交流 2012-09-25 10:02:27
franch: 专家考核 2012-09-25 10:02:35
???????:
7?: Originally posted by mouwat at 2012-09-23 14:22:34
???????殅?I??????^?????а???r????????\??  ?????????????????
???????f?W·???????f?^abinit???@???????????????}
?????o???B?j????  ?????@?Y?????????P????o???鵽???P
????????????? ...

It could be an Abinit problem, even though I still think it is higher possible raised from the old version of MPI.
If you wanna calculate the 3rd-order deviation of energy ( anharmonic phonon), why not giving a try to Quantum-ESPRESSO? It is normally stable for response function issues.
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8楼2012-09-23 22:25:19
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souledge

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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.
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2楼2012-09-23 00:16:06
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mouwat

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???????:
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
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3楼2012-09-23 00:42:40
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souledge

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???????:
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??????????
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4楼2012-09-23 10:11:45
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