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 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/5b41e2bb/attachment.html
