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)
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to