| 查看: 3125 | 回复: 5 | |||
[求助]
pwscf计算raman光谱报错
|
|
之前的自洽计算能顺利完成，但执行到ph.x时报错,输入文件及报错信息如下： 输入文件: #!/bin/sh #################################################################### export PW_ROOT=/usr/sharesoft/apps/pwscf/espresso-4.3/bin export PSEUDO_DIR=../pseudo export PARA_PREFIX='mpirun -np 18' # or export PARA_PREFIX='mpirun' ,export PARA_POSTFIX= -np 3 export TMP_DIR=../tmp/tmp1 rm -rf $TMP_DIR/* export name='d194' export a='0GPa' cat > $name.scf.in_$a << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='$name', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' tstress=.t., tprnfor=.t. / &system ibrav=4, celldm(1)=6.357227657, celldm(3)=1.814393151, nat= 8, ntyp= 2 ecutwfc =80, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES H 1.008 h.cpi.UPF Sc 44.9559 Sc.cpi.UPF ATOMIC_POSITIONS {crystal} H 0.3333330000000028 0.6666669999999962 0.5923567327221010 H 0.6666669999999965 0.3333330000000026 0.0923567327221009 H 0.6666669999999972 0.3333330000000038 0.4076432672778991 H 0.3333330000000037 0.6666669999999973 0.9076432672778990 H 0.0000000000000000 0.0000000000000000 0.7500000000000000 H 0.0000000000000000 0.0000000000000000 0.2500000000000000 Sc 0.6666669999999968 0.3333330000000032 0.7500000000000000 Sc 0.3333330000000032 0.6666669999999968 0.2500000000000000 K_POINTS {automatic} 18 18 18 0 0 0 EOF $PARA_PREFIX $PW_ROOT/pw.x < $name.scf.in_$a >$name.scf.out_$a cat > $name.phG.in << EOF phonons of $name at Gamma &inputph tr2_ph=1.0d-12, prefix='$name', epsil=.true., lraman=.true., amass(1)=1.008, amass(2)=44.955910, outdir='$TMP_DIR/', fildyn='$name.dynG', / 0.0 0.0 0.0 EOF $PARA_PREFIX $PW_ROOT/ph.x < $name.phG.in >$name.phG.out 报错信息： Program PHONON v.4.3 starts on 28Jun2011 at 2:51:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 18 processors R & G space division: proc/pool = 18 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file h.cpi.UPF: wavefunction(s) 1 3 renormalized file Sc.cpi.UPF: wavefunction(s) 3 renormalized Stick Mesh ---------- nst = 889, nstw = 253, nsts = 889 n.st n.stw n.sts n.g n.gw n.gs min 49 14 49 2165 338 2165 max 50 15 50 2170 347 2170 889 253 889 39005 6131 39005 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from phq_readin : error # 1 no elec. field with metals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from phq_readin : error # 1 no elec. field with metals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
回复此楼» 猜你喜欢
309分085801求调剂
已经有7人回复
-
生物学308分求调剂（一志愿华东师大）
已经有3人回复
-
求调剂：一志愿：南京大学 专业：0705 总分320 ，本科985，四六级已过
已经有3人回复
-
环境工程 085701，267求调剂
已经有14人回复
-
308求调剂
已经有12人回复
-
求调剂：085600材料与化工，考材科基，总分319
已经有21人回复
-
311求调剂
已经有8人回复
-
294分080500材料科学与工程求调剂
已经有13人回复
-
288求调剂 一志愿哈工大 材料与化工
已经有19人回复
-
288资源与环境专硕求调剂，不限专业，有学上就行
已经有23人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- PWscf计算激发态能量
已经有13人回复
- PWscf计算homo lumo或者valence conduction band，问题已解决
已经有14人回复
- PWSCF计算PDOS时，选哪列数据？
已经有15人回复
- pwscf算費米面为什么计算很慢
已经有5人回复
- PWSCF可以计算半导体材料费米能级变化吗？
已经有19人回复
- 【求助】pwscf计算得到的能带图很乱
已经有16人回复
- 【求助】pwscf计算中的warning要紧吗？如何消除呢？
已经有9人回复
- 【其他】Pwscf不能并行计算
已经有4人回复
- 【求助】关于PWSCF介电常数和声子谱的计算
已经有7人回复
- 【求助】PWSCF计算介电极化时为何出现如下提示？
已经有19人回复
- 【求助】用PWSCF中的LDA+U做反铁磁绝缘体系的弛豫计算
已经有23人回复
- 【求助】请教PWSCF晶体建模和自洽计算，不收敛
已经有21人回复
2楼2011-09-10 22:05:17
yinwei_li
管理员
- 应助: 5 (幼儿园)
- 金币: 2079.1
- 散金: 1532
- 红花: 10
- 帖子: 896
- 在线: 194.2小时
- 虫号: 443243
- 注册: 2007-10-27
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
3楼2011-09-21 10:59:43
4楼2017-02-22 11:55:53
W.Z.Zhou
新虫
- 应助: 2 (幼儿园)
- 金币: 529.8
- 帖子: 71
- 在线: 58.8小时
- 虫号: 3636656
- 注册: 2015-01-09
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
5楼2018-05-03 09:34:20
6楼2021-12-12 23:55:23
10