[Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

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