[Wien] (no subject)

[Peter Blaha]

> 1) How to expand the LM to 8 or 10 in case.in2? only by hand? it is simple for serval atoms but the cell with 20 atoms...

Yes by hand! (Even for 20 atoms you have only a few different symmetries,
thus copy/paste should be very fast.

Yes, of course you have to recompile when changing parameters.

My suggestion:
Make sure that your core leakage is very small !!
i) Run x aim with default parameters.
ii) increase LM to 8, run -i 1;  run x aim and compare results.


> 2) when I expand LM to 10, I got an lapw1.error:
> ATPAR - Error
>>  'ATPAR' - more than NGAU gaunts
>>  'ATPAR' -   NGAU,   L0,   LP,   LL,    M,   MP,   MM                         
>>  'ATPAR' -   2350,    4,    4,    4,   -1,    3,   -4,    
>  even I change the NGAU in param.inc and modules.F ! why?
> Do I need to recompile wien2k?
> 
> Any suggestion is goog for me. Thanks!
>  				
> --------------
> Long-Hua Li
> 2008-10-16
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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