There are two ways: 1-Repeat your example again and in section Enter Data for auto initialization give L-max 8 otherwise 8.0
2- edit file "auto_init_lapw" and correct L-max as: initIR_lapw .... -lmax 8 Otherwise initIR_lapw .....-lmax 8.0 With best, Morteza _______________________________________________ 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
