| 查看: 8860 | 回复: 3 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
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
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有7人回复
-
申请2026年博士
已经有5人回复
-
天津工业大学郑柳春团队欢迎化学化工、高分子化学或有机合成方向的博士生和硕士生加入
已经有5人回复
-
寻求一种能扛住强氧化性腐蚀性的容器密封件
已经有6人回复
-
2025冷门绝学什么时候出结果
已经有7人回复
-
请问有评职称，把科研教学业绩算分排序的高校吗
已经有6人回复
-
Bioresource Technology期刊，第一次返修的时候被退回好几次了
已经有7人回复
-
请问哪里可以有青B申请的本子可以借鉴一下。
已经有4人回复
-
请问下大家为什么这个铃木偶联几乎不反应呢
已经有5人回复
-
康复大学泰山学者周祺惠团队招收博士研究生
已经有6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
