求大神,帮忙看下画出来的能带图为什么在M点总存在间隙
这是bands计算的输入文件:
&CONTROL
calculation = 'bands'
restart_mode = 'from_scratch'
pseudo_dir='./'
outdir='./'
prefix ='GeS2'
disk_io='low'
etot_conv_thr=1.0d-7
forc_conv_thr=5.0d-5
/
&system
ibrav= 4,
celldm(1)=6.5162630589492858
celldm(3)=6.6668102828962441
nat= 3, ntyp= 2,
nbnd=18,
ecutwfc = 65
ecutrho =600
occupations='smearing',
degauss=0.001,
smearing='mp',
vdw_corr='grimme-d2'
/
&electrons
mixing_beta = 0.3
conv_thr = 1.0d-12
mixing_mode = 'plain'
electron_maxstep = 400
/
&ions
upscale =10
ion_dynamics = 'bfgs'
/
&cell
press=0
cell_dynamics= 'bfgs'
/
ATOMIC_SPECIES
Ge 72.64 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
S 32.06 S.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
S 0.000000000 0.000000000 0.000000000 0 0 0
Ge 0.666666667 0.333333333 0.060920892 0 0 1
S 0.333333333 0.666666667 0.121843287 0 0 1
K_POINTS tpiba_b
4
gG 20
M 20
K 20
gG 1
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,
的确挺奇怪的