[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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