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sg18408926至尊木虫 (著名写手)
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[交流]
【求助】原子信息丢失
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我在用pwscf计算自洽的时候出现这样问题，不知道怎么回事，输入文件： &control title = 'Bulk Si' calculation='scf' restart_mode='from_scratch', prefix='si' pseudo_dir = '/public/home/zhangshuo/pwscf/pseudo' outdir='./' / &system ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1, ecutwfc =18.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 用的是PBS在服务器上提交作业，这个输入文件我在单机上可以运行，但是在服务器上却出现了下面的错误 /public/home/zhangshuo/.lang/langrc.sh: line 69: pidof: command not found /public/home/zhangshuo/.lang/langrc.sh: line 69: pidof: command not found /public/home/zhangshuo/.lang/langrc.sh: line 69: pidof: command not found /public/home/zhangshuo/.lang/langrc.sh: line 69: pidof: command not found [1] MPI Abort by user Aborting program ! [0] MPI Abort by user Aborting program ! [0] Aborting program! Program PWSCF v.4.2.1 starts on 26Sep2010 at 15:51:57 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... ignored card ATOMIC_SPECIES ignored card SI 28.086 SI.PZ-VBC.UPF ignored card ATOMIC_POSITIONS ignored card SI 0.00 0.00 0.00 ignored card SI 0.25 0.25 0.25 ignored card K_POINTS ignored card 10 ignored card 0.1250000 0.1250000 0.1250000 1.00 ignored card 0.1250000 0.1250000 0.3750000 3.00 ignored card 0.1250000 0.1250000 0.6250000 3.00 ignored card 0.1250000 0.1250000 0.8750000 3.00 ignored card 0.1250000 0.3750000 0.3750000 3.00 ignored card 0.1250000 0.3750000 0.6250000 6.00 ignored card 0.1250000 0.3750000 0.8750000 6.00 ignored card 0.1250000 0.6250000 0.6250000 3.00 ignored card 0.3750000 0.3750000 0.3750000 1.00 ignored card 0.3750000 0.3750000 0.6250000 3.00 ignored card %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_cards_pw : error # 1 atomic species info missing %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... [1] Aborting program! [2] MPI Abort by user Aborting program ! [2] Aborting program! [3] MPI Abort by user Aborting program ! 期待高手解决！！！！！！！！！！！！！！！ |
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