[Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xavier Sir,

                        Thank you so much for your time & suggestions.

with regards,

On Thu, 4 Jun 2020 at 14:55, Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

> This last input file leads to a correct structure.
>
> Best regards
>
> Xavier
> Le 04/06/2020 à 11:11, shamik chakrabarti a écrit :
>
> Dear Xavier Sir,
>
>                   With the modified cif file & origin choice one, I get
> the structure as attached herewith this mail. Kindly let me know if it is
> the structure you are asking for. I am using wien2k 19.1.
>
> with regards
>
> On Thu, 4 Jun 2020 at 13:30, Tran, Fabien <fabien.tran at tuwien.ac.at>
> wrote:
>
>> With your modified cif file, I obtain at the end of init_lapw a struct
>> file which has two atoms per cell. Since there is no atoms at the corners,
>> it is visually not 100% clear that it is the correct beta-Sn, but I guess
>> it is (?).
>>
>> I am wondering where the problem with original cif file comes from. From
>> cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
>>
>> ________________________________________
>> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Xavier
>> Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
>> Sent: Thursday, June 4, 2020 9:28 AM
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] Structure optimization of Beta -Sn
>>
>> Indeed, I used the one from VESTA! Yesteray night I was working in
>> parallel ;)
>>
>> Here is the file I previously sent with modification by hand ... the cif
>> format was not totally supported by cif2struct.
>>
>> Regards
>>
>> Xavier
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> ------------------------
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> ------------------------
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration opening soon, see you there!
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200604/1835b849/attachment.html>