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

[Layla Martin-Samos]

Hi, I have never tested wigner seitz cutoff with variable_cell indeed.
Maybe you should try a vc_relax with BLYP. And then just, an scf with B3LYP
and vcut_ws for having the electronic structure properly.

cheers

Layla


2014-05-09 14:31 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> I am not sure that the  exxdiv_treatment='vcut_ws' machinery
> is assumed to work during variable-cell optimization.
>
> P.
>
> On Thu, 2014-05-08 at 22:24 -0400, Ankit wrote:
> > 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
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
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>
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