[Wien] msr1a: charged or uncharged supercell?

Dear Wien2k users, I'm working in a charged supercell and I want to obtain its optical properties. Should I minimize internal parameters before or after charging the material? Thanks, Yocefu H. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] Problem when applying mBJ in a charged cell

tested many options. I'm trying to manually change Linearization Energy for atom 1.. but until now I got no success. Any help would be welcome. Thanks. Yocefu Hattori University of Sao Paulo - Brazil ___ Wien mailing list Wien@zeus.theochem.tuwien

[Wien] errors in lapw0 and lapw1 - parallel mode compilation

a] Error 2 * *Copying programs * *SRC_lapw0/lapw0 * *done. * For fftw3 (3.3.3) installation I used configure --prefix=/opt/fftw3 FC=ifort –enable-mpi I've looked in the mailing list but I couldn't find a solution. All help would be appreciated. Yocefu Hattori.

[Wien] Total energy of a crystal with vacancy

n energy of the vacancy* Best regards, Yocefu Hattori. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] k-mesh for different structures

er of k-points. I would like to know why it's correct? I was thinking in just use the number of k-points such that the energy converge for each structure. Best regards, Yocefu Hattori. ___ Wien mailing list Wien@zeus.theochem.tuwien.