[Wien] Error nn

[Stefaan Cottenier]

case.struct is a formatted file: every digit should be at the right 
place. Probably you have an extra space or so in the line with RMT for 
atom 5, which makes the RMT-value of your atom 5 to become an unreadable 
object (Not A Numerical quantity) for nn.

Stefaan



On 4/07/2012 18:01, ben amara imen wrote:
> hello
>   i'm trying to use the supercell.When I excuted the nn file ,this error
> appear
>
>
>    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
>
>
>
>   Should be not that the atom number 5 is the dopant atom
>
>
> Can you help me please and thanks in advance
>
> Best regards
>
>
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