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Dear Paolo,<br>
<br>
thanks to this conversation I learned that one can use Wyckoff
position in QE - when was it implemented?<br>
Anyway, I directly wanted to try it with a system I'm studying just
to realize that it is not working...<br>
<br>
Space group 62 (Pnma) has only the Wyckoff position 4a, 4b, 4c
implemented, position 8d is missing.<br>
See also:<br>
<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=62">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=62</a><br>
<br>
However, I can' implement it by just editing wypos.f90 as there are
only 2 possible input parameters inp1 and inp2<br>
and I don't want to change all other positions in the code where
wypos is used (it would take some time which I don't<br>
have) but it should be mentioned in the description explicitly that
positions where one needs three independent<br>
parameters are not supported ;) Otherwise people like me could start
to 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 I didn't ask this question...<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 04/25/2016 09:38 PM, Paolo Giannozzi
wrote:<br>
</div>
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cite="mid:CAPMgbCu5p7E2XBrB-ousFThDx7GivOSqRsbqe=Ad7zQnR7Xiow@mail.gmail.com"
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<div dir="ltr">
<div>I agree. It wasn't clearly explained in the documentation
(or maybe it wasn't explained at all) but "nat" for Wyckoff
position input is the number of independent sites, not the
total number of atoms<br>
<br>
</div>
Paolo<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Apr 25, 2016 at 8:23 PM,
Youssef Aharbil <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:aharbil@gmail.com" target="_blank">aharbil@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<p dir="ltr">Dear han.<br>
Because "nat" means simply the number of lines to be input
not the number of atoms generated via all of wyckoff
sites.</p>
<span class="HOEnZb"><font color="#888888">
<p dir="ltr">Youssef Aharbil.</p>
</font></span><br>
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<br>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<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 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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