Re: [Wien] symmetry problem for spontaneous polarization

2017-07-17 Thread Jameela Fatheema
_ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jameela Fatheema [j.fatheem...@yahoo.com] Gesendet: Montag, 17. Juli 2017 10:11 An: A. Mailing List for WIEN2k Users Betreff: [Wien] symmetry problem for spontaneous polarization Dear all, I am running wien version 14 on ubuntu 16. The pu

Re: [Wien] symmetry problem for spontaneous polarization

2017-07-17 Thread Fecher, Gerhard
Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jameela Fatheema [j.fatheem...@yahoo.com] Gesendet: Montag, 17. Juli 2017 10:11 An: A. Mailing List for WIEN2k Users Betref

[Wien] symmetry problem for spontaneous polarization

2017-07-17 Thread Jameela Fatheema
Dear all, I am running wienversion 14 on ubuntu 16. The purpose of mycalculations is to calculate the spontaneous polarization for Bi4Ti3O12 tetragonal structure. I have followed the steps provided by the wien2k UG and the notes that are available on wien2k site. The space group is I4/mmm whi