In case others encounter the same problem, an Unmatched ". error appeared in WIEN2k 16.1 during the scf cycles when using run_lapw or run_lapw -p (k-point parallel mode), which appeared just before CORE END on a computer. The source of the error was tracked down to x_lapw. An echo is used to create a string that is piped to bc for calculating eferm. The string is broken over multiple lines with a backslash (\) for an escape or line continuation character. Something about the particular system that I'm using [Ubuntu 64 bit 14.04 LTS; bc 1.06.95; echo (GNU coreutils) 8.21; csh 20110502-2ub] is not able to translate it as I suspect that it is working fine for others. After recombining the string into a single line, it was able to calculate the eferm variable value correctly again and the unmatched error went away.

If someone else wants to try it out, I put the patch file (x_lapw.patch) at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/16.1

_______________________________________________
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

Reply via email to