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趙奇一新蟲 (小有名氣)
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[求助]
QE并行求PDOS報(bào)錯(cuò)
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并行求PDOS，終端顯示： [customer@node01 ~]$ mpirun -np 4 projwfc.x<MC.pdos.in>MC.pdos.out application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 輸出pdos.out文件顯示： Program PROJWFC v.5.1 starts on 15Jul2015 at 9:12:44 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file S.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file Mo.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 469 156 46 31535 6036 990 Max 470 157 47 31540 6050 995 Sum 1879 625 187 126155 24179 3975 Gaussian broadening (read from input): ngauss,degauss= 1 0.020000 Calling projwave .... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/customer/./MC.wfc2" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/customer/./MC.wfc3" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/customer/./MC.wfc4" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 請(qǐng)問是什么原因，不太懂該怎么處理？ |
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