[Wien] (no subject)

Long-Hua Li foursea at 163.com
Thu Oct 16 08:41:05 CEST 2008


Hi,wien2ker
I am interesting in aim and I have search many suggestions in Wien mailing list. But many questions still puzzle me.
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...
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!
 				
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Long-Hua Li
2008-10-16


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