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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