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qdc19800214木虫 (正式写手)
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[求助]
求助计算 电声耦合 出错，不能正常运行 已有1人参与
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大家帮帮忙啊，新手上不了路了。 几何优化和自洽都能正常运行，计算电声耦合一直不运行。 总是出现错误： %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 这个是什么原因啊？谢谢大家啦！！！ 我的电声耦合脚本 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 请大家帮忙 |
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qdc19800214
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 5626.3
- 散金: 1019
- 红花: 3
- 帖子: 743
- 在线: 150.8小时
- 虫号: 1345255
- 注册: 2011-07-14
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
|
继续求教：运行了一会之后又出现了以下错误 ************************************************************************** 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！谢谢！ |
4楼2016-03-23 13:16:27
【答案】应助回帖
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感谢参与，应助指数 +1
qdc19800214: 金币+10, ★★★很有帮助 2016-03-23 12:23:41
qdc19800214: 金币+40, ★★★很有帮助 2016-03-23 12:56:33
qdc19800214: 金币+50, ★★★很有帮助, 可以运行了，之前模型建的不好，谢谢！ 2016-03-24 13:31:18
感谢参与，应助指数 +1
qdc19800214: 金币+10, ★★★很有帮助 2016-03-23 12:23:41
qdc19800214: 金币+40, ★★★很有帮助 2016-03-23 12:56:33
qdc19800214: 金币+50, ★★★很有帮助, 可以运行了，之前模型建的不好，谢谢！ 2016-03-24 13:31:18
| 你用的是哪个版本？如果是5.0的话，把“elph=.true.,"替换为：”electron_phonon='interpolated',“ |
2楼2016-03-23 10:58:54
qdc19800214
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 5626.3
- 散金: 1019
- 红花: 3
- 帖子: 743
- 在线: 150.8小时
- 虫号: 1345255
- 注册: 2011-07-14
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
3楼2016-03-23 12:56:11
5楼2016-03-23 20:56:33
