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qdc19800214木蟲 (正式寫手)
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[求助]
求助計(jì)算 電聲耦合 出錯(cuò)，不能正常運(yùn)行 已有1人參與
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大家?guī)蛶兔Π�，新手上不了路了�?br />
幾何優(yōu)化和自洽都能正常運(yùn)行，計(jì)算電聲耦合一直不運(yùn)行。 總是出現(xiàn)錯(cuò)誤： %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (19): reading inputph namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (19): reading inputph namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... rank 11 in job 1 c15b13_56713 caused collective abort of all ranks exit status of rank 11: killed by signal 9 rank 2 in job 1 c15b13_56713 caused collective abort of all ranks exit status of rank 2: killed by signal 9 rank 1 in job 1 c15b13_56713 caused collective abort of all ranks exit status of rank 1: killed by signal 9 這個(gè)是什么原因��？謝謝大家啦！！！ 我的電聲耦合腳本 cat > elph.in <<EOF Electron-phonon coefficients &inputph tr2_ph=1.0d-10, prefix='FeSe', fildvscf='FeSedv', amass(1)=78.96,amass(2)=55.845, outdir='./tmp', fildyn='FeSe.dyn', elph=.true., trans=.true., ldisp=.true., nq1=4, nq2=4, nq3=4 / EOF mpirun -n 24 /data3/home/diamond/apps/espresso-5.2.0/bin/ph.x < elph.in > elph.out 請大家?guī)兔? |
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gqhuang
新蟲 (初入文壇)
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- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ...
感謝參與，應(yīng)助指數(shù) +1
qdc19800214: 金幣+10, ★★★很有幫助 2016-03-23 12:23:41
qdc19800214: 金幣+40, ★★★很有幫助 2016-03-23 12:56:33
qdc19800214: 金幣+50, ★★★很有幫助, 可以運(yùn)行了，之前模型建的不好，謝謝！ 2016-03-24 13:31:18
感謝參與，應(yīng)助指數(shù) +1
qdc19800214: 金幣+10, ★★★很有幫助 2016-03-23 12:23:41
qdc19800214: 金幣+40, ★★★很有幫助 2016-03-23 12:56:33
qdc19800214: 金幣+50, ★★★很有幫助, 可以運(yùn)行了，之前模型建的不好，謝謝！ 2016-03-24 13:31:18
| 你用的是哪個(gè)版本？如果是5.0的話，把“elph=.true.,"替換為：”electron_phonon='interpolated',“ |
2樓2016-03-23 10:58:54
qdc19800214
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3樓2016-03-23 12:56:11
qdc19800214
木蟲 (正式寫手)
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繼續(xù)求教：運(yùn)行了一會(huì)之后又出現(xiàn)了以下錯(cuò)誤 ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = -146.0 [cm-1] --> E_u X_5' M_5' I freq ( 3 - 4) = -99.1 [cm-1] --> E_g X_5 M_5 R freq ( 5 - 5) = -46.2 [cm-1] --> A_2u X_4' M_4' I freq ( 6 - 6) = 198.9 [cm-1] --> A_1g X_1 M_1 R freq ( 7 - 7) = 265.2 [cm-1] --> B_1g X_2 M_2 R freq ( 8 - 9) = 280.1 [cm-1] --> E_u X_5' M_5' I freq ( 10 - 10) = 319.7 [cm-1] --> A_2u X_4' M_4' I freq ( 11 - 12) = 347.2 [cm-1] --> E_g X_5 M_5 R electron-phonon interaction ... rank 0 in job 1 c6b2_35254 caused collective abort of all ranks exit status of rank 0: killed by signal 9 望指教！謝謝！ |
4樓2016-03-23 13:16:27
5樓2016-03-23 20:56:33
qdc19800214
木蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
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- 蟲號: 1345255
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- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
6樓2016-03-23 22:22:55
andy101199
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- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (1): reading inputph namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... —————————————————————————————————— 輸入文件： &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', outdir='./tmp', fildyn='al.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 ——————————————————- 請大神幫幫，求解決！謝謝 |
7樓2016-06-18 16:18:25
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