The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Yan-jun Guo,

Thanks for signaling it. You can ignore this message.
It will be better tuned in a future version ...

Xavier


Yan-jun Guo wrote:
> Dear all:
> I made a 2*2*2 ZnS supercell and replace a Zn atom
> with a Fe atom. Then ,I got this warning: 
>   
>  chkneu : initialized the occupation numbers for
> occopt=    1
>     spin-unpolarized case :
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>  2.00  2.00  2.00
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>  2.00  2.00  2.00
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>  2.00  2.00  2.00
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>  2.00  2.00  2.00
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>  2.00  2.00  2.00
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>  2.00  0.00  0.00
>
>  chkneu: nelect_occ=  0.14000000E+03, zval= 
> 0.14000000E+03,
>          and input value of charge= 
> 0.00000000000000E+00,
>    nelec_occ is computed from occ and wtk
>    zval is nominal charge of all nuclei, computed from
> zion (read in psp),
>    charge is an input variable (usually 0).
>
>  WARNING - These should obey zval-nelect_occ=charge to
> better than 0.10E-10
>    Action : check input file for occ,wtk, and charge.
>    Note that wtk is NOT automatically normalized when
> occopt=2,
>    but IS automatically normalized otherwise.
>
> In my system, nelect_occ = zval. Why I still got the
> warning?
> What should I do now?  
>
> Thanks.
>
> Best regards
>
>
>
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