Dear WIEN2k users, There is a bug in the file calc_cnk.F in $WIENROOT/SRC_hf/ To fix the bug you need to remove the sign "-" as follows:
tauinv(1:3,(nsym+1):nsyminv) = -tau(1:3,1:nsym) has to be replaced by tauinv(1:3,(nsym+1):nsyminv) = tau(1:3,1:nsym) This bug concerns only systems with very particular symmetry and would probably lead to a crash of the calculation. F. Tran _______________________________________________ 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
