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wam0913

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 90
帖子: 2
在线: 54.9小时
虫号: 2382001
注册: 2013-03-27
专业: 凝聚态物性 II ：电子结构

[求助] 测试截断能时的问题

截断能90的时候还是正常运行。截断能110eV时虽然运行结束了  但是输出文件里出现了warning: symmetry operation #  2 not allowed. fractional translation:
   0.3333333 -0.3333333  0.0000000  in crystal coordinates
   warning: symmetry operation #  4 not allowed. fractional translation:
   0.3333333 -0.3333333  0.5000000  in crystal coordinates
   warning: symmetry operation #  5 not allowed. fractional translation:
   0.3333333 -0.3333333  0.0000000  in crystal coordinates
   warning: symmetry operation #  6 not allowed. fractional translation:
   0.3333333 -0.3333333  0.0000000  in crystal coordinates
   warning: symmetry operation # 11 not allowed. fractional translation:
   0.3333333 -0.3333333  0.5000000  in crystal coordinates
   warning: symmetry operation # 12 not allowed. fractional translation:
   0.3333333 -0.3333333  0.5000000  in crystal coordinates
   warning: symmetry operation # 13 not allowed. fractional translation:
   0.3333333 -0.3333333  0.5000000  in crystal coordinates
   warning: symmetry operation # 15 not allowed. fractional translation:
   0.3333333 -0.3333333  0.0000000  in crystal coordinates
   warning: symmetry operation # 19 not allowed. fractional translation:
   0.3333333 -0.3333333  0.5000000  in crystal coordinates
   warning: symmetry operation # 20 not allowed. fractional translation:
   0.3333333 -0.3333333  0.5000000  in crystal coordinates
   warning: symmetry operation # 21 not allowed. fractional translation:

   0.3333333 -0.3333333  0.0000000  in crystal coordinates
   warning: symmetry operation # 22 not allowed. fractional translation:
   0.3333333 -0.3333333  0.0000000  in crystal coordinates
这是正常吗？各位师哥师姐帮忙看看
以下是我的输入文件:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/imu/shimo/tmp/' ,
pseudo_dir = '/opt/pwscf/espresso-4.2.1/pseudo' ,
prefix = 'graphite' ,
tprnfor= .true. ,
tstress= .true. ,
/
&SYSTEM
ibrav = 4,celldm(1) = 4.64873,celldm(3) = 5.22363,nat =2,ntyp = 1,
ecutwfc = 110 ,ecutrho = 440,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    0.00000000 0.00000000 0.25000000
C    0.66666666 0.33333333  0.25000000
K_POINTS automatic
5 5 5    0 0 0

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