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还是没有呀……
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-5.7791 6.2975 6.2975 6.2975
k =-0.2500 0.2500-0.2500 ( 344 PWs) bands (ev):
-4.9664 2.3215 5.5144 5.5144
k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev):
-3.3821 -0.7946 5.0672 5.0672
我的输入文件
&control
calculation='scf'
title = 'TDDFPT si Test (Symmetry Enabled)'
restart_mode='from_scratch',
prefix='si'
etot_conv_thr=1d-6
restart_mode='from_scratch',
!pseudo_dir =/home/zhou/soft/qe/espresso-4.3.1/pseudo
outdir='./out'
/
&system
ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1,
ecutwfc =18.0
smearing = 'fd'
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
已解决 加了occupations 就好了
[ Last edited by 贺仪 on 2011-7-26 at 13:54 ] |
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