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【求助完结】calculation = "relax" 改为 “vc-relax"，
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我优化一个六面体的结构。在不优化晶胞的情况下可以顺利进行，优化已经结束。但是想优化晶胞试试，结果就报错了，除了calculation = "relax"这个参数，其他均未修改，不知道错在何处。 &CONTROL calculation = "vc-relax", prefix = "h-BN-v", nstep = 500, pseudo_dir = "/home/PWscf/BN", outdir = "/home/PWscf/outdir", / &SYSTEM ibrav = 4, celldm(1) = 4.7318, celldm(3) = 5.02308, nat = 4, ntyp = 2, ecutwfc = 120.0D0, nspin = 1, / &ELECTRONS conv_thr = 1.0D-8, mixing_beta = 0.3D0, electron_maxstep = 400, / &IONS ds = 1.D-8, / ATOMIC_SPECIES B 10.811 B.UPF N 14.00674 N.UPF ATOMIC_POSITIONS { angstrom } B 0.00000000 0.00000000 1.66400000 N 1.25200000 0.72284254 1.66400000 N 0.00000000 0.00000000 4.99200000 B 1.25200000 0.72284254 4.99200000 K_POINTS {automatic} 10 10 10 0 0 0 [ Last edited by minmin_0082003 on 2011-1-6 at 18:28 ] |
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错误如下。不好意思 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist cell %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist cell %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist cell %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist cell %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... application called MPI_Abort(MPI_COMM_WORLD, 0) - process 3 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 2 |
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