[Pw_forum] vcut_get; q vector out of the grid ERROR

[Ankit]

Hello QE users and developers,

I am trying to relax a polymer which is periodic in one-dim and I am 
using vacuum in the other two directions. I am using input_dft='B3LYP'. 
The code was complaining to check for exxdiv_treatment and I realised 
that 'vcut_ws' is more appropriate for my system as it is anisotropic 
cell. But with exxdiv_treatment='vcut_ws', I am getting another error 
"Error in routine vcut_get; q vector out of the grid ". I am not able to 
find the cause of this error on mailing list.

I am wondering if someone can help me with this error.

My input file looks like:

  &control
   title='Germanium'
   calculation='vc-relax'
   restart_mode='from_scratch'
   outdir='/scratch'
   pseudo_dir='./'
   prefix='GEPH_kgrid_116'
   tprnfor=.true.
   tstress=.true.
   !etot_conv_thr=1.0d-9
   !forc_conv_thr=1.0d-4
   nstep = 100
  /
  &system
   ibrav=0
   celldm(1)=4.8377
   nat=6
   ntyp=2
   ecutwfc=100
   input_dft='B3LYP'
   exxdiv_treatment='vcut_ws'
   ecutvcut=0.7
   x_gamma_extrapolation=.false.
   occupations='smearing'
   degauss=0.01
  /
  &electrons
   conv_thr=1.0d-12
   !mixing_beta=0.5
   diagonalization='cg'
  /
  &ions
    !ion_nstepe=20
    ion_dynamics='damp'
  /
  &cell
    cell_dynamics='damp-pr'
    cell_dofree='z'
    press_conv_thr=0.1d0
  /
ATOMIC_SPECIES
  CA 12.0107 C.blyp-mt.UPF
  HA 1.00794 H.blyp-vbc.UPF
ATOMIC_POSITIONS crystal
CA       0.584592955   0.580716431   0.000001513
HA       0.637696017   0.569848961   0.000000769
HA       0.580882017   0.633258175   0.000001691
CA       0.553589442   0.554559138   0.499998487
HA       0.500486682   0.565428771   0.499999231
HA       0.557298406   0.502017244   0.499998309
K_POINTS automatic
  1 1 12 0 0 0


Thanks,
Ankit Jain
PhD Candidate,
IIT Indore
India