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.t...@tuwien.ac.at
<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@univ-rennes1.fr>>
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@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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