[Wien] increase NGAU

[Lisa.Siggelkow at lrz.tu-muenchen.de]

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 München
>>
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>> Wien at zeus.theochem.tuwien.ac.at
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>
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> -----------------------------------------
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> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> email: pblaha at theochem.tuwien.ac.at
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