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warning: symmetry operation # 2 not allowed. fractional translation:
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石墨烯纳米带自洽 虽然自洽结束了 但输出文件了出现这种情况呢？ Parallel version (MPI), running on 1 processors 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... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used warning: symmetry operation # 2 not allowed. fractional translation: -0.2651000 0.3901000 0.0000000 in crystal coordinates warning: symmetry operation # 7 not allowed. fractional translation: 0.0000000 0.3901000 0.0000000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: -0.2651000 0.0000000 0.0000000 in crystal coordinates Planes per process (thick) : nr3 = 108 npp = 108 ncplane = 38880 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 108 29155 1993613 108 29155 1993613 7557 263401 以下是我的输入文件 &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/imu/l/tmp/' , pseudo_dir = '/opt/pwscf/espresso-4.2.1/pseudo' , prefix = 'graphite' , tprnfor= .true. , tstress= .true. , / &SYSTEM ibrav = 8,celldm(1) = 24.2368715,celldm(2) = 1.559391,celldm(3) = 0.664733,nat =36,ntyp = 1, ecutwfc = 105 ,ecutrho = 420 ,occupations = 'smearing' ,degauss = 0.02 ,smearing = 'marzari-vanderbilt', / &ELECTRONS conv_thr = 1.0d-8 , mixing_beta = 0.7 , / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF ATOMIC_POSITIONS crystal C 0.13255 0.06099 1.33052 C 0.13255 0.54891 0.66938 C 0.13255 0.12198 1.41316 C 0.13255 0.18297 1.33052 C 0.13255 0.06099 1.16524 C 0.13255 0.12198 1.08259 C 0.13255 0.06099 0.83467 C 0.13255 0.24396 1.41316 C 0.13255 0.30495 1.33052 C 0.13255 0.18297 1.16524 C 0.13255 0.24396 1.08259 C 0.13255 0.12198 0.91731 C 0.13255 0.18297 0.83467 C 0.13255 0.06099 0.66938 C 0.13255 0.12198 0.58674 C 0.13255 0.36594 1.41316 C 0.13255 0.42693 1.33052 C 0.13255 0.30495 1.16524 C 0.13255 0.36594 1.08259 C 0.13255 0.24396 0.91731 C 0.13255 0.30495 0.83467 C 0.13255 0.18297 0.66938 C 0.13255 0.24396 0.58674 C 0.13255 0.48792 1.41316 C 0.13255 0.54891 1.33052 C 0.13255 0.42693 1.16524 C 0.13255 0.48792 1.08259 C 0.13255 0.36594 0.91731 C 0.13255 0.42693 0.83467 C 0.13255 0.30495 0.66938 C 0.13255 0.36594 0.58674 C 0.13255 0.54891 1.16524 C 0.13255 0.48792 0.91731 C 0.13255 0.54891 0.83467 C 0.13255 0.42693 0.66938 C 0.13255 0.48792 0.58674 K_POINTS automatic 1 1 21 0 0 0 |
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