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mouwat鐵蟲(chóng) (初入文壇)
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[求助]
有關(guān)聲子eigen value的計(jì)算
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| 我用tnlo_2計(jì)算一層平面結(jié)構(gòu)時(shí)是OK的 但在改變?cè)游恢檬蛊溆悬c(diǎn)皺摺時(shí)就無(wú)法計(jì)算了 err檔中?K沒(méi)有對(duì)錯(cuò)誤的敘述 請(qǐng)問(wèn)該怎麼辦呢 |
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souledge
專家顧問(wèn) (著名寫(xiě)手)
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franch: 金幣+2, 專家考核, 謝謝回帖交流 2012-09-24 12:57:28
franch: 金幣+2, 專家考核, 謝謝回帖交流 2012-09-24 12:57:28
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看樓主的語(yǔ)言習(xí)慣是港臺(tái)的，我還是用英語(yǔ)回復(fù)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. |
2樓2012-09-23 00:16:06
souledge
專家顧問(wèn) (著名寫(xiě)手)
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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?????????? |
4樓2012-09-23 10:11:45
souledge
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mouwat: 回帖置頂 2012-09-25 06:59:03
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I have checked it, the error info was as: Therefore, I wanna ask a question, which version of MPI you are using now, MPICH1? Since I can just find p4_error from MPICH1 or P4 but not from modern MPICH2 and OpenMPI. Would you like to take a look at your mpi version by : mpiexec -info ? Of course, some person reported that p4_error may be caused by network problem among nodes, I am not sure whether you are using cluster or workstation (16 cores Xeon platform could be multi-CPU workstation). But if you were using the later one, it does not make sense to discuss about network problem. |
6樓2012-09-23 13:19:33
souledge
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★ ★
franch: 金幣+2, 謝謝回帖交流 2012-09-25 10:02:27
franch: 專家考核 2012-09-25 10:02:35
franch: 金幣+2, 謝謝回帖交流 2012-09-25 10:02:27
franch: 專家考核 2012-09-25 10:02:35
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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. |
8樓2012-09-23 22:25:19
oxox6085
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【答案】應(yīng)助回帖
★ ★
感謝參與，應(yīng)助指數(shù) +1
franch: 金幣+2, 謝謝回帖交流 2012-09-24 12:59:43
感謝參與，應(yīng)助指數(shù) +1
franch: 金幣+2, 謝謝回帖交流 2012-09-24 12:59:43
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我有一個(gè)想法： 本身能量的三階導(dǎo)即要求之前結(jié)構(gòu)優(yōu)化要嚴(yán)格的收斂，隨意改動(dòng)原子的位置后，原來(lái)收斂的體系現(xiàn)在必然就不收斂了。建議樓主嘗試重新優(yōu)化具有褶皺的體系，可以利用一些優(yōu)化技巧，如：只充分優(yōu)化晶胞不改變?cè)酉鄬?duì)位置從而達(dá)到收斂，或者鎖定原子z方向的坐標(biāo)，等等。 |
9樓2012-09-24 00:03:38
mouwat
鐵蟲(chóng) (初入文壇)
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3樓2012-09-23 00:42:40
mouwat
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5樓2012-09-23 11:04:38
mouwat
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7樓2012-09-23 14:22:34
mouwat
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10樓2012-09-25 06:54:55
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