[Wien] A problem with symmetry-clarification

[Osama Yassin]

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.


P.S.

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.

On Thu, Oct 16, 2014 at 5:43 AM, Osama Yassin <oyassin63 at gmail.com> wrote:

> Dear Dr. Víctor Luaña and ​delamora
>
> Thank you for your commenst.
>
> 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.
>
> This problem happened after I set a package called exciting that can use
> an internet browser as a gui interface (exciting at web) combined with a
> package called eXist-db. I'm not sure they corrupted the w2web of the
> Wien2k or not.
>
> I think it is a configuration problem but not related to Wien2k
> programming!.
>
> O A Yassin
>
> On Thu, Oct 16, 2014 at 3:11 AM,
> ​​
> delamora <delamora at unam.mx> wrote:
>
>> O A Yassin
>>     You do not describe the structure...
>>     There is a cubic Sr2MnTiO6 in the ICDD there the Mn and Ti are
>> occupying the same positions with 0.5 each.
>>     What you can do is to make a supercel and put these two atoms in
>> alternated positions.
>>
>> This is what I get for the cubic perovskite cell:
>>
>> F   LATTICE,NONEQUIV.ATOMS:  4 225_Fm-3m
>> MODE OF CALC=RELA unit=ang
>>  13.912170 13.912170 13.912170 90.000000 90.000000 90.000000
>> ATOM   1: X=0.25000000 Y=0.25000000 Z=0.25000000
>> ATOM   1:X= 0.75000000 Y=0.75000000 Z=0.75000000
>> Sr         NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 38.0
>> ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000
>> Ti         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 22.0
>> ATOM   3: X=0.50000000 Y=0.00000000 Z=0.00000000
>> Mn         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 25.0
>> ATOM   4: X=0.00000000 Y=0.25000000 Z=0.00000000
>> ATOM   4:X= 0.00000000 Y=0.75000000 Z=0.00000000
>> ATOM   4:X= 0.75000000 Y=0.00000000 Z=0.00000000
>> ATOM   4:X= 0.25000000 Y=0.00000000 Z=0.00000000
>> ATOM   4:X= 0.00000000 Y=0.00000000 Z=0.25000000
>> ATOM   4:X= 0.00000000 Y=0.00000000 Z=0.75000000
>> O          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  8.0
>>
>> ________________________________________
>> De: wien-bounces at zeus.theochem.tuwien.ac.at <
>> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Víctor Luaña Cabal
>> <victor at fluor.quimica.uniovi.es>
>> Enviado: miércoles, 15 de octubre de 2014 05:13 p.m.
>> Para: A Mailing list for WIEN2k users
>> Asunto: Re: [Wien] A problem with symmetry
>>
>> On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:
>> > In trying to generate the structure file of Sr2MnTiO6 in the space group
>> > I4/m (No 87), the Sr and the O positions do not split. The message
>> > "Splitting of equivalent positions not available.
>> > To split you must select a lattice type"
>> >
>> > I suspect some is corrupted because it was working well with Wien2k 13
>> and
>> > 14.
>> >
>> > How do I recover this problem.
>>
>> There are several options, but there are years since I do not work with
>> wien2k.
>> In principle FP-LAPW techniques do not average the potentials from ions
>> in fractional
>> occupy positions so you have to replicate the cell and move the ions to
>> the different cells. You can do a statistical treatment of the different
>> posibilities. Hard but not imposible.
>>
>> Probably the wien2k current programmers have studied other possibilities.
>>
>> Regards,
>>        Dr. Víctor Luaña
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>
>
>
> --
> *Osama          *
> *Prof Dr Osama Ali Yassin *
> *Professor of Solid State Physics and ICTP regular associate*
> *Department of Physics, Faculty of Science*
>
> *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia*
> IMPORTANT/CONFIDENTIAL:
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>
> *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
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> أي جزئ منها* *، 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*
>
>
>


-- 
*Osama          *
*Prof Dr Osama Ali Yassin *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*

*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia*
IMPORTANT/CONFIDENTIAL:
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.

*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* *، 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*
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