...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks
<l-ma...@northwestern.edu>
Enviado: sábado, 19 de marzo de 2016 10:12 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Problem of electron leakage from core in Sb2Te3
Sta
Standard answer. Without the Sb2Te3.struct file it is hard to guess.
Probably a user error, e.g. using Angstroms instead of atomic units in the
file leading to RMTs which are too small.
On Sat, Mar 19, 2016 at 7:23 AM Krisna Swaroop Sharma <
sharma.krishnaswar...@gmail.com> wrote:
> Dear
Dear Professor Blaha
Trust you are fine.
We are trying electronic structure of Sb2Te3 by using WEIN2K13. We used
a=4.264, b=4.264 , c=30.458 A. Space group 166_R-3m and atomic positions
for Sb to be (0,0,0.398); Te1 (0,0,0) and for Te2 (0,0,0.787). While
working on 'view structure' with
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