[Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

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
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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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