Re: [Pw_forum] Negative value of polarization for doped BaTiO3

2015-10-25 Thread Mojtaba Mirseraji
Dear Saraf I think this is not an error because negative or plus values of polarization point out the direction of polarization vector ! your result shows that your polarization is decreased from 28.22 to 22.18 Best Mojtaba Mirseraji Ph.D. Candidate Condensed Matter Physics Arak Univ. IRAN

[Pw_forum] Negative value of polarization for doped BaTiO3

2015-10-24 Thread Deepashri Saraf
Dear Users, I am trying to perform berry phase calculations on pristine as well as doped BaTiO3 (tetragonal). I get reasonable results for the value of polarization for pristine BaTiO3.