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OK, I used 5.3.0... I will definitely use this feature in future...<br>
Thanks for the clarifications Andrea & Paolo!<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 04/26/2016 02:39 PM, Paolo Giannozzi
wrote:<br>
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<div>In the latest version (the one just released), positions
that require three parameters can be specified either as "Si
8c x y z" or as "Si x y z". Moreover, a bug was fixed.<br>
<br>
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Paolo<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Apr 26, 2016 at 2:32 PM, Andrea
Dal Corso <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><span
class="">On Tue, 2016-04-26 at 13:05 +0200, Thomas Brumme
wrote:<br>
> Dear Paolo,<br>
><br>
> thanks to this conversation I learned that one can
use Wyckoff position<br>
> in QE - when was it implemented?<br>
> Anyway, I directly wanted to try it with a system I'm
studying just to<br>
> realize that it is not working...<br>
><br>
> Space group 62 (Pnma) has only the Wyckoff position
4a, 4b, 4c<br>
> implemented, position 8d is missing.<br>
> See also:<br>
> <a moz-do-not-send="true"
href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=62"
rel="noreferrer" target="_blank">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=62</a><br>
<br>
</span>Positions that require three coordinates to be
specified do not require<br>
any label. You do not need to modify the code, just omit the
8d label.<br>
<br>
HTH,<br>
<br>
Andrea<br>
<span class=""><br>
<br>
><br>
> However, I can' implement it by just editing
wypos.f90 as there are only<br>
> 2 possible input parameters inp1 and inp2<br>
> and I don't want to change all other positions in the
code where wypos<br>
> is used (it would take some time which I don't<br>
> have) but it should be mentioned in the description
explicitly that<br>
> positions where one needs three independent<br>
> parameters are not supported ;) Otherwise people like
me could start to<br>
> wonder why there is an error<br>
><br>
> "position not available"<br>
><br>
> and ask questions like "What is wrong with my
input?"... Well, at least<br>
> I didn't ask this question...<br>
><br>
> Regards<br>
><br>
> Thomas<br>
><br>
> On 04/25/2016 09:38 PM, Paolo Giannozzi wrote:<br>
> > I agree. It wasn't clearly explained in the
documentation (or maybe it<br>
> > wasn't explained at all) but "nat" for Wyckoff
position input is the<br>
> > number of independent sites, not the total
number of atoms<br>
> ><br>
> > Paolo<br>
> ><br>
> > On Mon, Apr 25, 2016 at 8:23 PM, Youssef Aharbil
<<a moz-do-not-send="true"
href="mailto:aharbil@gmail.com">aharbil@gmail.com</a><br>
</span><span class="">> > <mailto:<a
moz-do-not-send="true" href="mailto:aharbil@gmail.com"><a class="moz-txt-link-abbreviated" href="mailto:aharbil@gmail.com">aharbil@gmail.com</a></a>>>
wrote:<br>
> ><br>
> > Dear han.<br>
> > Because "nat" means simply the number of
lines to be input not the<br>
> > number of atoms generated via all of wyckoff
sites.<br>
> ><br>
> > Youssef Aharbil.<br>
> ><br>
> ><br>
> >
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> ><br>
> ><br>
> ><br>
> ><br>
> > --<br>
> > Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
> > Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br>
> > Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>,
fax <a moz-do-not-send="true"
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> ><br>
> ><br>
> >
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-- <br>
<div class="gmail_signature">
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<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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<pre wrap="">_______________________________________________
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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