[Wien] another bug

[Javier Daniel Fuhr]

Dear Peter,
Sorry for so few details in my first e-mail.

I'm also not good in perl, but from what I understand this line defines 
the maximum default value for RMT. The format in the original line 29 
has 5 decimals ("%-5.5f"), while it should have 2 decimals ("%-5.2f"). 
The other two lines with format for rmt (lines 65 and 68) have also only 
two decimals, that corresponds to the replacement line 113. With the 
original format, if one atom keeps the default maximum rmt, the RMT line 
has a wrong format, like for example:
S          NPT=  381  R0=0.00010000 RMT=   2.08         Z: 16.0
Au         NPT=  381  R0=0.00000500 RMT=   2.50000        Z: 79.0

Javier

Peter Blaha wrote:

>On Fri, 4 Feb 2005, Javier Daniel Fuhr wrote:
>
>  
>
>>in setrmt the line
>>       push(@rmt,sprintf("%-5.5f",2.5) );
>>should be replaced by
>>       push(@rmt,sprintf("%-5.2f",2.5) );
>>    
>>
>
>Could you elaborate what this change does. 
>I don't see any difference.
>
>(I'm not so good in perl, just able to make small modifications.)
>
>
>                                      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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Javier Daniel FUHR
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