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大佬们,就是计算得到Band.dat 用gnuplot作图后发现能带图不连续,在gamma和A点之间断开呈现直线的状态,看输出文件好像把gamma和A点投影到相同的X轴了,请问怎么解决?
这是输入文件&control
calculation = 'bands'
prefix='MoS2',
tstress = .true.
tprnfor = .true.
pseudo_dir = '../pp',
outdir='./tmp'
tstress=.true.,
tprnfor=.true.,
/
&system
ibrav= 0,
nat= 3,
ntyp= 2,
ecutwfc = 85.0,
ecutrho = 850.0,
nbnd=40,
/
&electrons
conv_thr = 1.0d-8
/
CELL_PARAMETERS angstrom
1.592655736 -2.758560654 -0.000000000
1.592655736 2.758560654 -0.000000000
-0.000000000 -0.000000000 11.739654047
ATOMIC_SPECIES
Mo 95.94 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF.upf
S 32.066 S.pbe-n-kjpaw_psl.1.0.0.UPF.UPF
ATOMIC_POSITIONS crystal
Mo 0.0000000000 -0.0000000000 -0.0000000000
S 0.6666666667 0.3333333333 0.1331891666
S 0.6666666667 0.3333333333 0.8668108334
K_POINTS crystal_b
8
0.000000 0.000000 0.000000 100 ! Γ
0.500000 0.000000 0.000000 100 ! M
0.333333 0.333333 0.000000 100 ! K
0.000000 0.000000 0.000000 100 ! Γ
0.000000 0.000000 0.500000 30 ! A
0.500000 0.000000 0.500000 100 ! L
0.333333 0.333333 0.500000 100 ! H
0.000000 0.000000 0.500000 100 ! A
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