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wam0913

新蟲 (初入文壇)

應助: 0 (幼兒園)
金幣: 90
帖子: 2
在線: 54.9小時
蟲號: 2382001
注冊: 2013-03-27
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構

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

石墨烯納米帶自洽  雖然自洽結(jié)束了  但輸出文件了出現(xiàn)這種情況呢？
   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
以下是我的輸入文件
&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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