<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">there might be an issue when the number
of electrons up or down is exactly zero...<br>
what if starting_magnetization(3) = 0.9 ?<br>
stefano<br>
<br>
<br>
On 11/26/2014 08:03 PM, Gisela Bocan wrote:<br>
</div>
<blockquote
cite="mid:CAOj-PkXEYcrzRijUrsWqrX0F_4Gy=qBGFXgS-GAXiy5HjESF+Q@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>There goes my input file:</div>
<div><br>
</div>
<div>Thanks again for the help!</div>
<div><br>
</div>
<div>Gisela.</div>
<div><br>
</div>
<div>&control</div>
<div> prefix = 'myprefix',</div>
<div> outdir = '/myoutdir',</div>
<div> pseudo_dir = '/mypseudo',</div>
<div> calculation = 'scf',</div>
<div> tprnfor = .true.,</div>
<div> lkpoint_dir = .false.,</div>
<div> verbosity = 'high',</div>
<div>/</div>
<div>&system</div>
<div> ibrav = 8,</div>
<div> celldm(1) = 7.7199999870455960,</div>
<div> celldm(2) = 1.0000000000000000,</div>
<div> celldm(3) = 5.5000000092291739,</div>
<div> nat = 17,</div>
<div> ntyp = 3,</div>
<div> ecutwfc = 80,</div>
<div> ecutrho = 800.0,</div>
<div> occupations = 'smearing',</div>
<div> smearing = 'gaussian',</div>
<div> degauss = 1.e-6,</div>
<div> nspin = 2,</div>
<div> starting_magnetization(1) = 0.</div>
<div> starting_magnetization(2) = 0.</div>
<div> starting_magnetization(3) = 1.0</div>
<div>/</div>
<div>&electrons</div>
<div> conv_thr = 1.d-8,</div>
<div> diagonalization = 'cg',</div>
<div> mixing_mode = 'plain',</div>
<div> mixing_beta = 0.7D0,</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> F 18.9984032 F.blyp-n-kjpaw_t_psl.1.0.0.UPF</div>
<div> Li 6.941 Li.blyp-s-kjpaw_t_psl.1.0.0.UPF</div>
<div> H 1.00794 H.blyp-kjpaw_t_psl.1.0.0.UPF</div>
<div>
<div>ATOMIC_POSITIONS crystal</div>
<div> H 0.00 0.00 .63636363 0 0 0</div>
<div> F 0.00 0.00 3./11. 0 0 0</div>
<div> Li 0.50 0.00 3./11. 0 0 0</div>
<div> Li 0.00 0.50 3./11. 0 0 0</div>
<div> F 0.50 0.50 3./11. 0 0 0</div>
<div> Li 0.00 0.00 2./11. 0 0 0</div>
<div> F 0.50 0.00 2./11. 0 0 0</div>
<div> F 0.00 0.50 2./11. 0 0 0</div>
<div> Li 0.50 0.50 2./11. 0 0 0</div>
<div> F 0.00 0.00 1./11. 0 0 0</div>
<div> Li 0.50 0.00 1./11. 0 0 0</div>
<div> Li 0.00 0.50 1./11. 0 0 0</div>
<div> F 0.50 0.50 1./11. 0 0 0</div>
<div> Li 0.00 0.00 0.00000000 0 0 0</div>
<div> F 0.50 0.00 0.00000000 0 0 0</div>
<div> F 0.00 0.50 0.00000000 0 0 0</div>
<div> Li 0.50 0.50 0.00000000 0 0 0</div>
<div>K_POINTS automatic</div>
<div> 4 4 1 1 1 1</div>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Nov 26, 2014 at 3:26 PM, Paolo
Giannozzi <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Please
provide a simple input test<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
</font></span>
<div class="HOEnZb">
<div class="h5"><br>
On Wed, 2014-11-26 at 14:49 -0300, Gisela Bocan wrote:<br>
> Thanks for your answer!<br>
> The code version is 5.1<br>
><br>
><br>
> Gisela.<br>
><br>
> On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi<br>
> <<a moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>>
wrote:<br>
> Code version?<br>
><br>
> P.<br>
><br>
> On Fri, 2014-11-21 at 11:02 -0300, Gisela
Bocan wrote:<br>
> > Help!<br>
> > I am trying to run a scf
calculation for an H atom<br>
> on a<br>
> > LiF(001) surface. I am using PAW-BLYP
pseudopots from the<br>
> pslibrary.<br>
> ><br>
> ><br>
> > F.blyp-n-kjpaw_psl.1.0.0.UPF<br>
> > Li.blyp-s-kjpaw_psl.1.0.0.UPF<br>
> > H.blyp-kjpaw_psl.1.0.0.UPF<br>
> ><br>
> ><br>
> > Everything works if I set nspin=1 but,
on setting<br>
> ><br>
> ><br>
> > nspin=2<br>
> > starting_magnetization(1)=0<br>
> > starting_magnetization(2)=0<br>
> > starting_magnetization(3)=1
<-- H species<br>
> ><br>
> ><br>
> > I get the following error:<br>
> ><br>
> ><br>
> > Error in routine lsda_functionals
(gcc_spin) (3):<br>
> > not implemented<br>
> ><br>
> ><br>
> > This error does not occur if I change
the pseudopots to<br>
> PAW-PBESOL.<br>
> > I am running version 5.1<br>
> ><br>
> ><br>
> > ????<br>
> > Thanks!<br>
> ><br>
> ><br>
> > Dr. G. A. Bocan<br>
><br>
> >
_______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
> Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
>
_______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>