| 查看: 1279 | 回复: 2 | |||
sg18408926至尊木虫 (著名写手)
|
[交流]
【求助】pwscf运行出错 已有2人参与
|
|
我在单机上运行pwscf的时候in文件时没有报错的，但是在服务器上跑时就出现错误， &control calculation = 'scf', prefix = 'Ta', outdir='./' verbosity = 'high' pseudo_dir = '/public/home/zhangshuo/pwscf/pseudo' / &system ibrav =3, celldm(1)=6.2431, nat = 1, ntyp = 1, ecutwfc = 45, occupations = 'smearing', smearing = 'marzari-vanderbilt', degauss = 0.02 / &electrons mixing_beta = 0.7 / ATOMIC_SPECIES Ta 180.95 Ta.pbe-nsp-van.UPF ATOMIC_POSITIONS alat Ta 0.0 0.0 0.0 K_POINTS (automatic) 24 24 24 1 1 1 报错的信息是： Program PWSCF v.4.2.1 starts on 17Aug2010 at 9:24:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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 4 processors R & G space division: proc/pool = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Warning: card ignored Warning: card ATOMIC_SPECIES ignored Warning: card TA 180.95 TA.PBE-NSP-VAN.UPF ignored Warning: card ignored %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_atomic_positions : error # 2 ATOMIC_SPECIES must be present before %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 在单机上跑的时候能成功，服务远端服务器上不行，请高手指教啊 |
回复此楼» 猜你喜欢
现代”学阀”该如何界定
已经有14人回复
-
求合成方法
已经有8人回复
-
师弟论文见刊大半年才想起来申请专利，还能抢救一下吗？
已经有4人回复
-
上海工程技术大学 激光智能制造课题组 2027级博士研究生招生
已经有5人回复
-
课题组招2027级博士 上海工程技术大学 激光智能制造方向
已经有5人回复
-
有机合成以后会不会被AI改变？做科研的虫友怎么看
已经有8人回复
-
我的奶奶
已经有3人回复
lfhuang
木虫 (著名写手)
- 应助: 39 (小学生)
- 金币: 3651.6
- 散金: 2321
- 红花: 37
- 帖子: 1432
- 在线: 681.5小时
- 虫号: 505824
- 注册: 2008-02-17
- 性别: GG
- 专业: 金属材料表面科学与工程
2楼2010-08-17 13:29:11
sg18408926
至尊木虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 10945.9
- 散金: 246
- 红花: 1
- 帖子: 1075
- 在线: 431.4小时
- 虫号: 727956
- 注册: 2009-03-21
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
3楼2010-08-17 15:32:07