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 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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