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小木虫论坛-学术科研互动平台 » 专业学科区 » 物理 » 凝聚态物理 » warning: symmetry operation # 2 not allowed. fractional translation:
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wam0913

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[交流] warning: symmetry operation # 2 not allowed. fractional translation:

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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