[Wien] nnn error in lapw1

[EB Lombardi]

Dear Prof Blaha

Editing nn.f by hand solved the problem for lapw1c.

NNN also needs to be set to 10000 in SRC_mixer/nn.f (same problem as in 
lapw1).
(Using siteconfig only modified NNN in mixer (not in SRC_lapw1), but 
even then did not recompile mixer)

However, when mixer is virtually finished running it now gives the 
following error message:
--------------
Input/Output Error 148: Invalid character

   In Procedure: scfana
        At Line: 147

      Statement: Formatted READ
           Unit: Internal File
  Record Number: 1

Current I/O Buffer:

:ITE13: 13. ITERATION
      !

-------------

As a point of interest, is there any reason why NNN=5000 was sufficient 
in Wien2k_01 while NNN=10000 is needed in Wien2k_04?

Regards
Enrico Lombardi


Peter Blaha wrote:

>>The struct file actually used is attached as a ZIP file.
>>
>>The "'NN' - nnn too small"  problem does not occur for smaller struct files
>>(eg only two inequivalent atoms).
>>    
>>
>
>I could verify your problem. Big surprise that nobody else experienced this
>before. 
>Anyway, simply increase NNN to 10000 in SRC_lapw1/nn.f, recompile
>(either using siteconfig) or make/make complex and    cp lapw1/c ..
>
>I'll update the source with the next release.
>
>Regards
>                                      P.Blaha
>--------------------------------------------------------------------------
>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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