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

[Layla Martin-Samos]

There is a new version of EPW only available through svn by the moment, and
still aligned with espresso-4.0.3. For more info look at http://epw.org.uk/.
EPW-3.0.0 is in progress.

cheers

Layla


2014-05-09 16:13 GMT+02:00 rauleg <rauleg at unam.mx>:

>  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>:
>
>> 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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>> Pw_forum at pwscf.org
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>>
>
>
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