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