[Wien] Energy density units in r2v file

2016-02-12 Thread Nikola Novakovic
Hello everybody, just to be sure, which units are used for TAU (and TAUW) in r2v file output from lapw0? According to UG, the units for energy density should be Ryd/bohr^3? Also, does ATU/ANG flag in in5 file in any way change units if r2v file with TAU(-TAUW) data is passed to lapw5 as input in

[Wien] mBJ and the states in the energy gap

2014-10-30 Thread Nikola Novakovic
Hello all, I am running simple supercell calculations of MgH2 with H vacancies. The purpose of these calculations is to obtain changes in optical properties due to existence of H vacancies in this system. Since obtaining the proper energy gap is essential, I have tried both scissor shift and mBJ