Dear colleagues, I'm using WIEN2k 14.2. After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw) doesn't interpret the case.in1 file correctly, due to the following reason:
write_in1_lapw, invoked with the -in1new switch, writes line 3 of case.in1 free format. E.g. in my case: .2370444277 4 0 global e-param with N other choices, napw make_inso_lapw, called by initso_lapw, reads case.in1 in a formatted way (line 86 in my version), if RLO should be added: set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13` @ lineint = $numberL + $lineint With the example above, make_inso_lapw sets numberL = 77, i.e assumes 77 lines of exceptions in case.in1. As a consequence, the script tries to read 77 lines, prints all lines with l=1, prints '@: Expression Syntax.' and returns to initso_lapw, continuing this script. case.inso is not finalized beyond line 4. As a workaround I truncated the Etrial values in case.in1 to get the required format. Best regards, Ulrich Wedig -- ----------------------------------------------------------------- Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart u.we...@fkf.mpg.de ----------------------------------------------------------------- _______________________________________________ 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