[Wien] Problem of electron leakage from core in Sb2Te3

[delamora]

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 90.000000 90.000000120.000000
ATOM  -1: X=0.89800000 Y=0.89800000 Z=0.89800000
          MULT= 2          ISPLIT= 4
      -1: X=0.10200000 Y=0.10200000 Z=0.10200000
Sb         NPT=  781  R0=0.00001000 RMT=    2.3700   Z: 51.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Te         NPT=  781  R0=0.00001000 RMT=    2.3700   Z: 52.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.78700000 Y=0.78700000 Z=0.78700000
          MULT= 2          ISPLIT= 4
      -3: X=0.21300000 Y=0.21300000 Z=0.21300000
Te         NPT=  781  R0=0.00001000 RMT=    2.3700   Z: 52.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS



________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <L-marks at northwestern.edu>
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 <sharma.krishnaswaroop at gmail.com<mailto: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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