Thank you very much for your report and fix. I'll include it in the next wien2k version.
Bet regards Peter Blaha Am 03.04.2020 um 11:04 schrieb Jindrich Kolorenc:
Dear developers, I observed (silent) crashes of wien2wannier for a large system (a supercell with an adatom on a surface). Looks like it is due to a hardcoded and unchecked assumption there there are at most 1000 bands. I attach a patch proposal that uses an allocatable array. Best regards, Jindrich Kolorenc _______________________________________________ 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
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ 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
