Thanks a lot for your quick reply. I will "guess" the NGAU and recompile.
Concerning the error message: by default the program generates the LM-list up to LMMAX=6. The calculations then runs without any problem. When i am increasing the LMMAX=7 or above i receive the error message below. Interestingly this error message was posted before: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011579.html. Here exactly the same values for L and M are listed. I would be thankful for expanation on this point. Thanks, Lisa > 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 > ----------------------------------------- > >