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

[rauleg]

Dear Layla, exist a update of EPW?

Dr. Raul Escamilla Guerrero email: rauleg at unam.mx
 Universidad Nacional Autonoma de Mexico Phone: +52 55 5622 4635
 Instituto de Investigaciones en Materiales FAX: +52 55 5616 1251
 Circuito Exterior, Ciudad Universitaria
 Apartado Postal 70-360
 Mexico, D.F., 04510, MEXICO
________________________________
De: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> en nombre de Layla Martin-Samos <lmartinsamos at gmail.com>
Enviado: viernes, 09 de mayo de 2014 07:42 a.m.
Para: PWSCF Forum
Asunto: Re: [Pw_forum] vcut_get; q vector out of the grid ERROR

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<mailto: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
> _______________________________________________
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--
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222>

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