[Wien] nnn error in lapw1

[Peter Blaha]

> 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

You cannot continue with an old scf file. You should "save_lapw" your 
results and then proceed with the new version.

> 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?

The new version checks larger distances (mainly because of surface cells) 
and thus may generate more "neighbors".

                                      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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