[Wien] increase NGAU

[Peter Blaha]

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 München
>
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-- 
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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
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