<div dir="ltr"><div class="gmail_default" style="font-family:garamond,serif;font-size:large">I must state that within the space group I4/m (No. 87), Sr and O1 each should have two equivalent positions and O2 should be in four equivalent positions. This is not happening when setting the RMT!!. I noted that after saving I get only 1 symmetry operation!. with no equivalent positions.<br><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large"><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large">P.S.<br><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large">please do not consider my statement "splitting" where it should be valid only when I use a Bravias lattice (P, F, B . etc) rather than the space group. <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 16, 2014 at 5:43 AM, Osama Yassin <span dir="ltr"><<a href="mailto:oyassin63@gmail.com" target="_blank">oyassin63@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0.8ex;border-left:1px solid rgb(204,204,204);border-right:1px solid rgb(204,204,204);padding-left:1ex;padding-right:1ex"><div dir="ltr"><div style="font-family:garamond,serif;font-size:large">Dear Dr. Víctor Luaña and delamora<br><br></div><div 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 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 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 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 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" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Víctor Luaña Cabal <<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">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>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><span class=""><font color="#888888"><br>
</font></span></blockquote></div><span class=""><font color="#888888"><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">
</font><div><font face="garamond,serif">This email may contain material
that is confidential, privileged and/or attorney work product for the
sole use of the intended recipient. Any use, review or distribution
without express permission is prohibited. If you are not the intended
recipient, please contact us and delete all copies. Thank you.</font></div>
<font face="Times New Roman" size="3" color="#000000">
</font><p style="margin:0in 0in 0pt;text-align:justify;direction:rtl" dir="RTL"><font color="#000000"><font face="garamond,serif"><b><span style="font-size:10pt" lang="AR-SA">هذه الرسالة و مرفقاتها (إن
وجدت) تمثل وثيقة شخصية قد تحتوي على معلومات تتمتع بحماية وحصانة قانونية . إذا
لم تكن الشخص المعني بهذه الرسالة يجب عليك تنبيه المُرسل بخطأ وصولها إليك، و حذف
الرسالة و مرفقاتها (إن وجدت) من الحاسب الآلي الخاص بك. ولا يجوز لك نسخ هذه
الرسالة أو مرفقاتها (إن وجدت) أو أي جزئ منها</span></b><span dir="LTR"></span><span dir="LTR"></span><b><span style="font-size:10pt" dir="LTR" lang="AR-SA"><span dir="LTR"></span><span dir="LTR"></span> </span></b><span dir="RTL"></span><span dir="RTL"></span><b><span style="font-size:10pt" lang="AR-SA"><span dir="RTL"></span><span dir="RTL"></span>، أو البوح بمحتوياتها لأي شخص أو استعمالها لأي غرض . علماً بأن
الإفادات و الآراء التي تحويها هذه الرسالة تعبر فقط عن رأي المُرسل ، ولا يتحمل المُرسل
أي مسئولية عن الأضرار الناتجة عن أي فيروسات قد يحملها هذ البريد</span></b></font></font></p><br><div><b><br></b></div></div></div>
</font></span></div></div>
</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">
</font><div><font face="garamond,serif">This email may contain material
that is confidential, privileged and/or attorney work product for the
sole use of the intended recipient. Any use, review or distribution
without express permission is prohibited. If you are not the intended
recipient, please contact us and delete all copies. Thank you.</font></div>
<font face="Times New Roman" size="3" color="#000000">
</font><p style="margin:0in 0in 0pt;text-align:justify;direction:rtl" dir="RTL"><font color="#000000"><font face="garamond,serif"><b><span style="font-size:10pt" lang="AR-SA">هذه الرسالة و مرفقاتها (إن
وجدت) تمثل وثيقة شخصية قد تحتوي على معلومات تتمتع بحماية وحصانة قانونية . إذا
لم تكن الشخص المعني بهذه الرسالة يجب عليك تنبيه المُرسل بخطأ وصولها إليك، و حذف
الرسالة و مرفقاتها (إن وجدت) من الحاسب الآلي الخاص بك. ولا يجوز لك نسخ هذه
الرسالة أو مرفقاتها (إن وجدت) أو أي جزئ منها</span></b><span dir="LTR"></span><span dir="LTR"></span><b><span style="font-size:10pt" dir="LTR" lang="AR-SA"><span dir="LTR"></span><span dir="LTR"></span> </span></b><span dir="RTL"></span><span dir="RTL"></span><b><span style="font-size:10pt" lang="AR-SA"><span dir="RTL"></span><span dir="RTL"></span>، أو البوح بمحتوياتها لأي شخص أو استعمالها لأي غرض . علماً بأن
الإفادات و الآراء التي تحويها هذه الرسالة تعبر فقط عن رأي المُرسل ، ولا يتحمل المُرسل
أي مسئولية عن الأضرار الناتجة عن أي فيروسات قد يحملها هذ البريد</span></b></font></font></p><br><div><b><br></b></div></div></div>
</div></div>