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sg18408926至尊木虫 (著名写手)
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【求助】pwscf运行出错 已有2人参与
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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 |
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lfhuang
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2楼2010-08-17 13:29:11
sg18408926
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3楼2010-08-17 15:32:07