[Wien] error nn

[Gavin Abo]

The "NaN" can result if "R0=0.00000000" for an atom. For R0 of atom 5, 
did you use "R0=.0001"?  The number of digits matters for maintaining 
the format of the case.struct, and it should likely be changed to 
exactly "R0=0.00010000".

The error you probably got with "R0=.0001":

forrtl: severe (64): input conversion error ...

On 7/5/2012 8:44 AM, ben amara imen wrote:
> Hello !
>
> I used the supercell 2*21. and  have two questions:
>
>
> 1) the dopant atom take a 0. 00000 value ,by default,   for R0!!! but 
> when I changed  its value to .0001 or 0.00005 , the execution of nn  
> has  failed.What can i do????
>
>  2) Besides, when i executed the nn file i have a  error . They tell 
> me this's probably i have an extra space or so in the line with RMT 
> for the dopant atom  (is the atom number 5),But it' s not my case .Can 
> some one help me ??
>    ERROR !!!!!!!!!!!!!!!
>   RMT(  3)=2.00000 AND RMT(  5)=    NaN
>   SUMS TO     NaN GT NNN-DIST= 4.74760
>
>
>      ATOM  4  In         ATOM  6  S
>   RMT(  4)=2.00000 AND RMT(  6)=1.80000
>   SUMS TO 3.80000  LT.  NN-DIST= 4.74760
>
>
>     ERROR !!!!!!!!!!!!!!!
>   RMT(  5)=    NaN AND RMT(  3)=2.00000
>   SUMS TO     NaN GT NNN-DIST= 4.74760
>
>
> Best Regards
>
>
>
>
>
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