[Wien] Perdew Zunger :: self-interaction correction for band gap improvement?

2011-11-14 Thread Martin Gmitra
Dear Wien2k users, Is there within the package implemented self-interaction correction for improvement of band gaps in semiconductors, e.g. GaAs, Si, by means of Perdew Zunger PRB 23, 5048 (1981)? We are seeking a cheaper alternative to the MBJ to study bigger systems. What would you recommend?

[Wien] Perdew Zunger :: self-interaction correction for band gap improvement?

2011-11-14 Thread Peter Blaha
No, SIC is not implemented (and does not work for Bloch states). In addition: There is for sure NOTHING on the market, which is even nearly as fast as mBJ and comparable accurate. Am 14.11.2011 18:24, schrieb Martin Gmitra: Dear Wien2k users, Is there within the package implemented