| 查看: 8972 | 回复: 3 | ||
future_wl木虫 (著名写手)
|
[求助]
Error in routine read_namelists (1): reading namelist ions 求助
|
|
用pw.x运行.in文件老是出现错误： Program PWSCF v.5.1.2 starts on 29May2015 at 16:47:43 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/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (1): reading namelist ions %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... In: PMI_Abort(1, application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0) Killed ags.in文件内容如下： &CONTROL calculation='relax', restart_mode='from_scratch', nstep=100, prefix='AgGaS2', pseudo_dir='~/qe/upf_files', outdir='./tmp' tstress=.true. tprnfor=.true. etot_conv_thr=1.0D-4 forc_conv_thr=1.0D-3 / &SYSTEM ibrav=7, celldm(1)=2.955, celldm(3)=1.863, nat=16, ntyp=3, ecutwfc=45, / &IONS ion_dynamics= 'bfgs', pot_extrapolation='second_order', wfc_extrapolation='second_order', upscale = 100.D0 , bfgs_ndim = 1 , trust_radius_max = 0.8D0 , trust_radius_min = 1.D-3 , trust_radius_ini = 0.5D0 , w_1 = 0.01D0 , w_2 = 0.5D0 , / &ELECTRONS conv_thr=1.0D-7 mixing_beta=0.7D0 / ATOMIC_SPECIES Ag 108 Ag.pz-dn-kjpaw_psl.0.1.UPF Ga 70 Ga.pz-dn-kjpaw_psl.0.2.UPF S 32 S.pz-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {crystal} Ag 0.000000000 0.000000000 0.000000000 Ag 0.500000000 0.000000000 0.750000000 Ag 0.500000000 0.500000000 0.500000000 Ag 0.000000000 0.500000000 0.250000000 Ga 0.000000000 0.000000000 0.500000000 Ga 0.500000000 0.000000000 0.250000000 Ga 0.500000000 0.500000000 0.000000000 Ga 0.000000000 0.500000000 0.750000000 S 0.282200009 0.250000000 0.125000000 S 0.717800021 0.750000000 0.125000000 S 0.250000000 0.717800021 0.875000000 S 0.750000000 0.282200009 0.875000000 S 0.217799991 0.250000000 0.625000000 S 0.782199979 0.750000000 0.625000000 S 0.750000000 0.217799991 0.375000000 S 0.250000000 0.782199979 0.375000000 K_POINTS {automatic} 7 7 5 0 0 0 是&IONS 那一段写法有问题吗？我用的是PAW的LDA 刚学QE，多谢各位指导！ |
回复此楼» 猜你喜欢
材料专业求调剂
已经有5人回复
-
一志愿天津大学化学工艺专业（081702）315分求调剂
已经有10人回复
-
344求调剂
已经有7人回复
-
一志愿985，本科211，0817化学工程与技术319求调剂
已经有7人回复
-
271材料工程求调剂
已经有4人回复
-
材料专硕英一数二306
已经有4人回复
-
294求调剂材料与化工专硕
已经有4人回复
-
一志愿中海洋材料工程专硕330分求调剂
已经有4人回复
-
070303一志愿西北大学学硕310找调剂
已经有9人回复
-
0703化学调剂，求各位老师收留
已经有9人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 自己设了一个.pw.in文件,但是运行的时候出现eletrons的错误 求指教
已经有3人回复
- 新手求助一个quantum-espresso的使用问题！
已经有13人回复
- pwscf的AIMD参数
已经有8人回复
- 我的PWSCF一直报错，貌似是输入问题，但不知错在哪，新手求指导。
已经有5人回复
2楼2019-09-07 10:40:39
3楼2019-12-20 15:31:50
|
ions里写了这么多参数，先减少设置的用默认的试试看？可能体系不一样吧，我一般只写bfgs和压强，其他都用默认的，你要不先用默认试试看呢？ions里设置的太多了是会出错，QE很敏感的。 发自小木虫IOS客户端 |
4楼2020-03-10 17:00:36
