| 查看: 1752 | 回復: 11 | ||||
[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 |
專家顧問 (著名寫手)
![]() |
專家經驗: +174 |
|
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. |

專家顧問 (著名寫手)
![]() |
專家經驗: +174 |
|
看樓主的語言習慣是港臺的,我還是用英語回復好了。 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. |

專家顧問 (著名寫手)
![]() |
專家經驗: +174 |
|
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?????????? |

專家顧問 (著名寫手)
![]() |
專家經驗: +174 |
|
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. |

專家顧問 (正式寫手)
![]() |
專家經驗: +129 |

| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 化學工程321分求調劑 +15 | 大米飯! 2026-03-15 | 18/900 |
|
|---|---|---|---|---|
|
[考研] 化工學碩306求調劑 +10 | 42838695 2026-03-12 | 10/500 |
|
|
[考研] 0817 化學工程 299分求調劑 有科研經歷 有二區(qū)文章 +7 | rare12345 2026-03-18 | 7/350 |
|
|
[考研] 材料專碩274一志愿陜西師范大學求調劑 +6 | 薛云鵬 2026-03-13 | 6/300 |
|
|
[考研] 331求調劑(0703有機化學 +7 | ZY-05 2026-03-13 | 8/400 |
|
|
[考研] 070300化學319求調劑 +6 | 錦鯉0909 2026-03-17 | 6/300 |
|
|
[考研] 328求調劑,英語六級551,有科研經歷 +3 | 生物工程調劑 2026-03-16 | 8/400 |
|
|
[考研] 材料工程專碩調劑 +5 | 204818@lcx 2026-03-17 | 5/250 |
|
|
[考研] 材料專碩326求調劑 +6 | 墨煜姒莘 2026-03-15 | 7/350 |
|
|
[考研] 一志愿蘇州大學材料工程(085601)專碩有科研經歷三項國獎兩個實用型專利一項省級立項 +6 | 大火山小火山 2026-03-16 | 8/400 |
|
|
[基金申請] 國自科面上基金字體 +6 | iwuli 2026-03-12 | 7/350 |
|
|
[考研] 藥學383 求調劑 +3 | 藥學chy 2026-03-15 | 4/200 |
|
|
[考研] 304求調劑 +4 | ahbd 2026-03-14 | 4/200 |
|
|
[考研] 070303一志愿西北大學學碩310找調劑 +5 | d如愿上岸 2026-03-12 | 8/400 |
|
|
[考研] 26考研一志愿中國石油大學(華東)305分求調劑 +3 | 嘉年新程 2026-03-15 | 3/150 |
|
|
[考研] 294求調劑 +3 | Zys010410@ 2026-03-13 | 4/200 |
|
|
[基金申請] 現(xiàn)在如何回避去年的某一個專家,不知道名字 +3 | zk200107 2026-03-12 | 6/300 |
|
|
[考研] 一志愿哈工大材料324分求調劑 +5 | 閆旭東 2026-03-14 | 5/250 |
|
|
[考研] (081700)化學工程與技術-298分求調劑 +12 | 11啦啦啦 2026-03-11 | 35/1750 |
|
|
[考研] 283求調劑,材料、化工皆可 +8 | 蘇打水7777 2026-03-11 | 10/500 |
|