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<p>Dear Gabin and Gerhard</p>
<p>Thank you very much</p>
<p>I have used the cif2struct file</p>
<p><br>
</p>
<p>Pablo<br>
</p>
<br>
<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher@uni-mainz.de><br>
<b>Enviado:</b> miércoles, 7 de diciembre de 2016 12:03 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] struct file</font>
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<div class="PlainText">There are two other programms to mention<br>
Kalvados comes free and handles a lot of file formats including Wien2k, it is able to remove or check the symmetry and to create supercells<br>
Crystalmaker comes for little money and also knows Wien2k<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gsabo@crimson.ua.edu]<br>
Gesendet: Mittwoch, 7. Dezember 2016 03:06<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] struct file<br>
<br>
There is makestruct (refer to section "5.1.2 Create the master input file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [
<a previewremoved="true" id="LPlnk971442" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a> ]) and structeditor (refer to section "9.26 structeditor" in the usersguide).<br>
<br>
There are probably many cif programs out there. For example, Bilbao Crystallographic Server has STRCONVERT [
<a previewremoved="true" id="LPlnk670272" href="http://www.cryst.ehu.es/cryst/strconvert.html">
http://www.cryst.ehu.es/cryst/strconvert.html</a> ]. You could likely create a cif file with such a program, then use cif2struct (refer to section "9.18 cif2struct" in the usersguide).<br>
<br>
On 12/6/2016 6:27 PM, delamora wrote:<br>
Dear WIEN2k community,<br>
I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen"<br>
<br>
<br>
Cheers<br>
<br>
<br>
Pablo de la Mora<br>
<br>
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