Re: [Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread delamora
...@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

Re: [Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread Laurence Marks
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

[Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread Krisna Swaroop Sharma
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