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<p>Dear Layla, exist a update of EPW?</p>
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<div style="font-family: Tahoma; font-size: 13px;"><font size="2">Dr. Raul Escamilla Guerrero email: rauleg@unam.mx<br>
Universidad Nacional Autonoma de Mexico Phone: +52 55 5622 4635<br>
Instituto de Investigaciones en Materiales FAX: +52 55 5616 1251<br>
Circuito Exterior, Ciudad Universitaria<br>
Apartado Postal 70-360<br>
Mexico, D.F., 04510, MEXICO</font><br>
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<div id="divRplyFwdMsg" dir="ltr"><font color="#000000" face="Calibri, sans-serif" style="font-size: 11pt;"><b>De:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> en nombre de Layla Martin-Samos <lmartinsamos@gmail.com><br>
<b>Enviado:</b> viernes, 09 de mayo de 2014 07:42 a.m.<br>
<b>Para:</b> PWSCF Forum<br>
<b>Asunto:</b> Re: [Pw_forum] vcut_get; q vector out of the grid ERROR</font>
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<div>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.<br>
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cheers<br>
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Layla<br>
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<div class="gmail_quote">2014-05-09 14:31 GMT+02:00 Paolo Giannozzi <span dir="ltr">
<<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span>:<br>
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;">
I am not sure that the exxdiv_treatment='vcut_ws' machinery<br>
is assumed to work during variable-cell optimization.<br>
<br>
P.<br>
<div class="HOEnZb">
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On Thu, 2014-05-08 at 22:24 -0400, Ankit wrote:<br>
> Hello QE users and developers,<br>
><br>
> I am trying to relax a polymer which is periodic in one-dim and I am<br>
> using vacuum in the other two directions. I am using input_dft='B3LYP'.<br>
> The code was complaining to check for exxdiv_treatment and I realised<br>
> that 'vcut_ws' is more appropriate for my system as it is anisotropic<br>
> cell. But with exxdiv_treatment='vcut_ws', I am getting another error<br>
> "Error in routine vcut_get; q vector out of the grid ". I am not able to<br>
> find the cause of this error on mailing list.<br>
><br>
> I am wondering if someone can help me with this error.<br>
><br>
> My input file looks like:<br>
><br>
> &control<br>
> title='Germanium'<br>
> calculation='vc-relax'<br>
> restart_mode='from_scratch'<br>
> outdir='/scratch'<br>
> pseudo_dir='./'<br>
> prefix='GEPH_kgrid_116'<br>
> tprnfor=.true.<br>
> tstress=.true.<br>
> !etot_conv_thr=1.0d-9<br>
> !forc_conv_thr=1.0d-4<br>
> nstep = 100<br>
> /<br>
> &system<br>
> ibrav=0<br>
> celldm(1)=4.8377<br>
> nat=6<br>
> ntyp=2<br>
> ecutwfc=100<br>
> input_dft='B3LYP'<br>
> exxdiv_treatment='vcut_ws'<br>
> ecutvcut=0.7<br>
> x_gamma_extrapolation=.false.<br>
> occupations='smearing'<br>
> degauss=0.01<br>
> /<br>
> &electrons<br>
> conv_thr=1.0d-12<br>
> !mixing_beta=0.5<br>
> diagonalization='cg'<br>
> /<br>
> &ions<br>
> !ion_nstepe=20<br>
> ion_dynamics='damp'<br>
> /<br>
> &cell<br>
> cell_dynamics='damp-pr'<br>
> cell_dofree='z'<br>
> press_conv_thr=0.1d0<br>
> /<br>
> ATOMIC_SPECIES<br>
> CA 12.0107 C.blyp-mt.UPF<br>
> HA 1.00794 H.blyp-vbc.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> CA 0.584592955 0.580716431 0.000001513<br>
> HA 0.637696017 0.569848961 0.000000769<br>
> HA 0.580882017 0.633258175 0.000001691<br>
> CA 0.553589442 0.554559138 0.499998487<br>
> HA 0.500486682 0.565428771 0.499999231<br>
> HA 0.557298406 0.502017244 0.499998309<br>
> K_POINTS automatic<br>
> 1 1 12 0 0 0<br>
><br>
><br>
> Thanks,<br>
> Ankit Jain<br>
> PhD Candidate,<br>
> IIT Indore<br>
> India<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
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<span class="HOEnZb"><font color="#888888">--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax
<a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
</font></span>
<div class="HOEnZb">
<div class="h5"><br>
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