[Wien] Problem of electron leakage from core in Sb2Te3

[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.krishnaswaroop at gmail.com> wrote:

> 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 xcrysden, it gives error showing the
> message "An error occured while reading file
> /root/xcrys_tmp/xc_12786/xc_struct.12786" and does not show structure.
> While initializing  it gives error in 'l start',  showing leakage of
> electrons: 0.148 for Sb core, 1.803 for Te1 core and 3.266 for Te2 core. We
> tried fix the problem by increasing RMT and also by reducing cutoff energy
> but the problem persists. Request for Suggestions to solve the problem.
>
> With Regards.
>
> Sincerely Yours
> Dr. K. S. Sharma
> The IIS University Jaipur (India)
>
>
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