[Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

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 
> <mailto: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
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
>     Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr
>     <mailto:xavier.rocquefelte at univ-rennes1.fr>>
>     Sent: Thursday, June 4, 2020 9:28 AM
>     To: wien at zeus.theochem.tuwien.ac.at
>     <mailto: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
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>
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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