Is it just me, or does the l2main.F of wien2k.13 contain a copy/paste error where the header lines for the individual atoms in the case.dmatup* files are written:
Starting from around line 1550, there are three "if" blocks governing the output for the cases lorb_atom(jatom,1), lorb_atom(jatom,2) and lorb_atom(jatom,3). In the third case, starting line 1585, we have the WRITE(22,7102) in line 1596 output the same flag value "2" as appropriate for the (jatom,2) case of the preceding block. Surely there must be a "3" here ? The net effect seen is that sumpara reads only half of the values for the first atom (25 as appropriate for flag value 2) and subsequently aborts as it expects to read the integer number of the next atom but is still in the middle of the complex data block of the preceding one. -- Dr. Martin Kroeker [email protected] c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
