In principle you have to test it and increase it eventually a couple of times.
However, I'm a bit surprised that the problem happens for L=4 ??? Am 03.04.2011 11:50, schrieb Lisa.Siggelkow at lrz.tu-muenchen.de: > Dear Wien2k users, > > i am using Wien2k_10.1 and at the moment i am performing calculations > concerning Bader's AIM. As i have the impression, that the charge density > calculated could be "better", i increased the default LM-list up to > LMMAX=8. I obtain an error message: > > Error in LAPW1 > 'ATPAR' - more than NGAU gaunts > 'ATPAR' - NGAU, L0, LP, LL, M, MP, MM > 'ATPAR' - 2350, 4, 4, 4, -1, 3, -4, > > telling me to increase NGAU in param.inc and to recompile afterwards. My > problem is now, that i do not know to which value i should increase NGAU? > Could you instruct me how to calculate this? And where do i find the value > of 'ATPAR'? > I would appreciate any help on this topic, > > thanks a lot, > > Lisa Siggelkow > > Department Chemie > TU M?nchen > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------