Re: [Wien] Electronic polarization with mBJ

2014-06-23 Thread Peter Blaha
Difficult to answer, it may even depend on the specific case. We know that LDA/GGA overestimates "covalency" and does not "localize" an ionic compound sufficiently. mBJ opens band gaps and "localizes the states much more, but as it is exchange-only (+LDA correlation) with an emphasis on band-

[Wien] Electronic polarization with mBJ

2014-06-22 Thread Oleg Rubel
Dear Wien2k Community: I wonder if mBJ can be useful in calculation of polarization-related properties. There are narrow gap semiconductors (like InN), which turn into semi-metals with a pure LDA. For polarization calculations we need a finite band gap, so LDA+mBJ could be an option. However, it

Re: [Wien] electronic polarization

2014-02-04 Thread Oleg Rubel
Dear Rahimi, here is what I understand from reading the paper: > As far as I know SO has been very recently implemented in the BerryPI code by Oleg Rubel (after publishing the Nature Commun.) . I am not sure whether the BerryPI developed by Oleg was used in the above paper. Maybe you had your own

[Wien] electronic polarization

2014-02-02 Thread Shahrbano Raheme
Dear authors of Nature Communications | DOI: 10.1038/ncomms3511, I have an inquiry concerning the Spin-Orbit (SO) coupling in calculating of the electronic polarization within the WIEN2k code using the Berry Phase approach for CuO. In the paper, it is indicated that "To have adequate electric

[Wien] electronic polarization

2014-02-02 Thread Shahrbano Raheme
Dear authors of Nature Communications | DOI: 10.1038/ncomms3511, I have an inquiry concerning the Spin-Orbit (SP) coupling in calculating of the electronic polarization within the WIEN2k code using the Berry Phase approach for CuO. In the paper, it is indicated that "To have adequate electric