[QE-users] HSE bandstructure plotting

[KuangChung Wang]

Many people have suggested to calculate the bandstructure via scf by
"sneaking in" some extra points in the end of the k_points with zero
weighting.
e.g.
http://qe-forge.org/pipermail/pw_forum/2017-May/112705.html


I have tried with the weighting =0.0 and I got the following error.
However, it is fine when weighting is a small number, e.g. 0.00001.
However, wouldn't this be imprecise since they will affect the
density?

Thanks.

     EXX grid:     9947 G-vectors     FFT dimensions: (  24,  24,  54)
 ZPOTRF exited with INFO=             1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine ZPOTRF (1):
     Cholesky failed in invchol.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  1
  2 &CONTROL
  3 outdir =  "out_H/"
  4 wf_collect=.true.
  5   calculation='scf',
  6   prefix='silicon',
  7   pseudo_dir='/lustre/atlas/proj-shared/mat175/SSSP_eff_PBE',
  8   verbosity='high',
  9 /
 10
 11 &SYSTEM
 12 exxdiv_treatment = "gygi-baldereschi",
 13 x_gamma_extrapolation = .TRUE.,
 14 input_dft="hse", nqx1 = 1, nqx2 = 1, nqx3 = 1,
 15 degauss=0.02d0,
 16 ecutrho=450,
 17 ecutwfc=45,
 18   ibrav=0,
 19   celldm(1)=1.88973,
 20   nat=4,
 21   ntyp=2,
 22   occupations='smearing',
 23   smearing='mp',
 24 /
 25
 26 &ELECTRONS
 27 mixing_mode="local-TF",
 28 electron_maxstep=400
 29   conv_thr=1d-06,
 30   mixing_beta=0.7d0,
 31 diagonalization="cg"
 32 /
 33
 34 ATOMIC_SPECIES
 35   B 10.811000d0 B.pbe-n-kjpaw_psl.0.1.UPF
 36   N 14.006700d0 N.pbe.theos.UPF
 37
 38
 39
 40 CELL_PARAMETERS {alat}
 39
 40 CELL_PARAMETERS {alat}
 41 2.1684000000e+00 -1.2519263237e+00      0000000000
 42 2.1684000000e+00 1.2519263237e+00      0000000000
 43      0000000000      0000000000 6.6800000000e+00
 44
 45 ATOMIC_POSITIONS {crystal}
 46 N 0.666667  0.666667  0.500000
 47 N 0.666667  0.666667  0.000000
 48 B 1.000000  -0.000000 0.500000
 49 B 1.000000  -0.000000 0.000000
 50
 51
 52
 53 K_POINTS {crystal}
 54 11
 55  0.0000000   0.0000000   0.0000000 0.0266667
 56  0.0000000   0.0000000   0.3333333 0.0533333
 57 -0.0000000   0.2000000   0.0000000 0.1600000
 58 -0.0000000   0.2000000   0.3333333 0.3200000
 59 -0.0000000   0.4000000   0.0000000 0.1600000
 60 -0.0000000   0.4000000   0.3333333 0.3200000
 61  0.2000000   0.4000000   0.0000000 0.1600000
 62  0.2000000   0.4000000   0.3333333 0.3200000
 63  0.2000000  -0.4000000   0.0000000 0.1600000
 64  0.2000000  -0.4000000   0.3333333 0.3200000
 65 0.0166650   0.0166665   0.0000000   0.000001