Re: [Wien] Problem of electron leakage from core in Sb2Te3
Did you put the positions in hexagonal coordinates? below you see the struct file with rhombohedral coordinates that does not give a problem In hexagonal coordinates it gives a structure with atoms too close and probably you put bohrs then the atoms were far too close Title R LATTICE,NONEQUIV.ATOMS: 3 166_R-3m MODE OF CALC=RELA unit=ang 8.057795 8.057795 57.557301 90.00 90.00120.00 ATOM -1: X=0.8980 Y=0.8980 Z=0.8980 MULT= 2 ISPLIT= 4 -1: X=0.1020 Y=0.1020 Z=0.1020 Sb NPT= 781 R0=0.1000 RMT=2.3700 Z: 51.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Te NPT= 781 R0=0.1000 RMT=2.3700 Z: 52.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.7870 Y=0.7870 Z=0.7870 MULT= 2 ISPLIT= 4 -3: X=0.2130 Y=0.2130 Z=0.2130 Te NPT= 781 R0=0.1000 RMT=2.3700 Z: 52.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Laurence Marks 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 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 mailto: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) ___ 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
Re: [Wien] Problem of electron leakage from core in Sb2Te3
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) > > ___ 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
[Wien] Problem of electron leakage from core in Sb2Te3
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
