[Pw_forum] band structure calculation with HSE hybrid functional
LEUNG Clarence
liangxy123 at hotmail.com
Sat Apr 1 08:44:12 CEST 2017
Dear QE users,
I want to calculated the band structure of my system with HSE hybrid functional.
As far as I know, we should run scf with HSE first, and then run the bands.x, because the HSE is not implemented in nscf.
I am not sure that the K-point setting in scf file.
How to generate the K-mesh with weight?
and how to generate the K-point with zero weight.
here is my scf.in file.
&CONTROL
calculation='scf' ,
outdir='/home/qeuser/Clarence/hse/2-2' ,
prefix='2-2' ,
pseudo_dir='/home/qeuser/SSSP_acc_PBE' ,
verbosity='low',
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
nstep = 200 ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav=0,
celldm(1)=14.21676868
nat=8,
ntyp=1,
ecutwfc=30,
ecutrho=240,
input_dft='HSE',
occupations='smearing',
smearing = 'mp' ,
degauss = 0.02 ,
nosym = .true. ,
nqx1 = 1,
nqx2 = 1 ,
nqx3 = 1,
/
&ELECTRONS
conv_thr=1d-07,
mixing_beta=0.3d0,
electron_maxstep = 1000 ,
mixing_mode = 'local-TF' ,
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
c 74.921600d0 c.pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS {crystal}
c 0.166666658 0.083333349 0.467020043
c 0.333333314 0.416666662 0.532979983
c 0.166666701 0.583333309 0.467020048
c 0.333333383 0.916666663 0.532979972
c 0.666666637 0.083333364 0.467020022
c 0.833333291 0.416666682 0.532979960
c 0.666666667 0.583333312 0.467020023
c 0.833333349 0.916666660 0.532979949
CELL_PARAMETERS {alat}
0.957551539 -0.000000003 0.000000090
-0.478775772 0.829263972 -0.000000068
0.000000267 -0.000000079 2.806956445
K_POINTS crystal
70
0 0 0 0.0555556
0 0.2009814 0 0.1111111
0 0.4019629 0 0.1111111
0 -0.6029443 0 0.0555556
0.174055 0.1004907 0 0.1111111
0.174055 0.3014722 0 0.1111111
0.174055 0.5024536 0 0.1111111
0.174055 -0.5024536 0 0.1111111
0.174055 -0.3014722 0 0.1111111
0.174055 -0.1004907 0 0.1111111
0.3481101 0.2009814 0 0.1111111
0.3481101 0.4019629 0 0.1111111
0.3481101 0.6029443 0 0.1111111
0.3481101 -0.4019629 0 0.1111111
0.3481101 -0.2009814 0 0.1111111
0.3481101 0 0 0.1111111
-0.5221651 -0.3014722 0 0.0555556
-0.5221651 -0.1004907 0 0.1111111
-0.5221651 0.1004907 0 0.1111111
-0.5221651 -0.9044165 0 0.0555556
0.0000000000 0.0000000000 0.0000000000 0
0.0277777778 0.0000000000 0.0000000000 0
0.0555555556 0.0000000000 0.0000000000 0
0.0833333333 0.0000000000 0.0000000000 0
0.1111111111 0.0000000000 0.0000000000 0
0.1388888889 0.0000000000 0.0000000000 0
0.1666666667 0.0000000000 0.0000000000 0
0.1944444444 0.0000000000 0.0000000000 0
0.2222222222 0.0000000000 0.0000000000 0
0.2500000000 0.0000000000 0.0000000000 0
0.2777777778 0.0000000000 0.0000000000 0
0.3055555556 0.0000000000 0.0000000000 0
0.3333333333 0.0000000000 0.0000000000 0
0.3611111111 0.0000000000 0.0000000000 0
0.3888888889 0.0000000000 0.0000000000 0
0.4166666667 0.0000000000 0.0000000000 0
0.4444444444 0.0000000000 0.0000000000 0
0.4722222222 0.0000000000 0.0000000000 0
0.5000000000 0.0000000000 0.0000000000 0
0.4833330000 0.0333330000 0.0000000000 0
0.4666660000 0.0666660000 0.0000000000 0
0.4499990000 0.0999990000 0.0000000000 0
0.4333320000 0.1333320000 0.0000000000 0
0.4166650000 0.1666650000 0.0000000000 0
0.3999980000 0.1999980000 0.0000000000 0
0.3833310000 0.2333310000 0.0000000000 0
0.3666640000 0.2666640000 0.0000000000 0
0.3499970000 0.2999970000 0.0000000000 0
0.3333300000 0.3333300000 0.0000000000 0
0.3174571429 0.3174571429 0.0000000000 0
0.3015842857 0.3015842857 0.0000000000 0
0.2857114286 0.2857114286 0.0000000000 0
0.2698385714 0.2698385714 0.0000000000 0
0.2539657143 0.2539657143 0.0000000000 0
0.2380928571 0.2380928571 0.0000000000 0
0.2222200000 0.2222200000 0.0000000000 0
0.2063471429 0.2063471429 0.0000000000 0
0.1904742857 0.1904742857 0.0000000000 0
0.1746014286 0.1746014286 0.0000000000 0
0.1587285714 0.1587285714 0.0000000000 0
0.1428557143 0.1428557143 0.0000000000 0
0.1269828571 0.1269828571 0.0000000000 0
0.1111100000 0.1111100000 0.0000000000 0
0.0952371429 0.0952371429 0.0000000000 0
0.0793642857 0.0793642857 0.0000000000 0
0.0634914286 0.0634914286 0.0000000000 0
0.0476185714 0.0476185714 0.0000000000 0
0.0317457143 0.0317457143 0.0000000000 0
0.0158728571 0.0158728571 0.0000000000 0
0.0000000000 0.0000000000 0.0000000000 0
Many thanks!
Clarence
PhD student
City University of Hong Kong
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