[Wien] nnn error in lapw1

[EB Lombardi]

Dear Prof. Blaha

Thank you. It is now fine.

Best regards
Enrico Lombardi


Peter Blaha wrote:

>>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
>--------------------------------------------------------------------------
>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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