<div dir="ltr"><div class="gmail_default" style="font-family:garamond,serif;font-size:large">Dear Dr. Víctor Luaña and delamora<br><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large">Thank you for your commenst.<br><br>I think these are not the issues. Wien2k can accept double perovskite like Sr2FeMoO6. The problem is that when generating the structure it does not accept the space group. I suspect something went wrong with w2web, structgen or editor.<br><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large">This problem happened after I set a package called exciting that can use an internet browser as a gui interface (exciting@web) combined with a package called eXist-db. I'm not sure they corrupted the w2web of the Wien2k or not.<br><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large">I think it is a configuration problem but not related to Wien2k programming!.<br><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large">O A Yassin<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 16, 2014 at 3:11 AM, <div class="gmail_default" style="font-family:garamond,serif;font-size:large;display:inline"></div>delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">O A Yassin<br>
You do not describe the structure...<br>
There is a cubic Sr2MnTiO6 in the ICDD there the Mn and Ti are occupying the same positions with 0.5 each.<br>
What you can do is to make a supercel and put these two atoms in alternated positions.<br>
<br>
This is what I get for the cubic perovskite cell:<br>
<br>
F LATTICE,NONEQUIV.ATOMS: 4 225_Fm-3m<br>
MODE OF CALC=RELA unit=ang<br>
13.912170 13.912170 13.912170 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
ATOM 1:X= 0.75000000 Y=0.75000000 Z=0.75000000<br>
Sr NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 38.0<br>
ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Ti NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 22.0<br>
ATOM 3: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
Mn NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 25.0<br>
ATOM 4: X=0.00000000 Y=0.25000000 Z=0.00000000<br>
ATOM 4:X= 0.00000000 Y=0.75000000 Z=0.00000000<br>
ATOM 4:X= 0.75000000 Y=0.00000000 Z=0.00000000<br>
ATOM 4:X= 0.25000000 Y=0.00000000 Z=0.00000000<br>
ATOM 4:X= 0.00000000 Y=0.00000000 Z=0.25000000<br>
ATOM 4:X= 0.00000000 Y=0.00000000 Z=0.75000000<br>
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.0<br>
<br>
________________________________________<br>
De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Víctor Luaña Cabal <<a href="mailto:victor@fluor.quimica.uniovi.es">victor@fluor.quimica.uniovi.es</a>><br>
Enviado: miércoles, 15 de octubre de 2014 05:13 p.m.<br>
Para: A Mailing list for WIEN2k users<br>
Asunto: Re: [Wien] A problem with symmetry<br>
<br>
On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:<br>
> In trying to generate the structure file of Sr2MnTiO6 in the space group<br>
> I4/m (No 87), the Sr and the O positions do not split. The message<br>
> "Splitting of equivalent positions not available.<br>
> To split you must select a lattice type"<br>
><br>
> I suspect some is corrupted because it was working well with Wien2k 13 and<br>
> 14.<br>
><br>
> How do I recover this problem.<br>
<br>
There are several options, but there are years since I do not work with wien2k.<br>
In principle FP-LAPW techniques do not average the potentials from ions in fractional<br>
occupy positions so you have to replicate the cell and move the ions to<br>
the different cells. You can do a statistical treatment of the different<br>
posibilities. Hard but not imposible.<br>
<br>
Probably the wien2k current programmers have studied other possibilities.<br>
<br>
Regards,<br>
Dr. Víctor Luaña<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div><b><span style="font-size:28pt;line-height:42px"><u><font face="'Kunstler Script'">Osama </font></u></span></b></div><div><b><span style="font-size:28pt;line-height:115%;font-family:"Brush Script MT"">Prof Dr
Osama Ali Yassin </span></b><b><span style="font-size:28pt;line-height:115%;font-family:"Brush Script MT""> </span></b><font size="4"><b><font face="tahoma, sans-serif"> </font><font face="georgia, serif"> </font><font face="'comic sans ms', sans-serif"> </font></b></font></div><div><b style="font-family:"courier new",monospace"><i>Professor of Solid State Physics and ICTP regular associate</i></b></div><div><font face="'courier new', monospace"><b><i>Department of Physics, Faculty of Science</i></b></font><br><b><font color="#000099">Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia</font><br></b><div><font face="garamond,serif">IMPORTANT/CONFIDENTIAL: </font></div><font face="garamond,serif">
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