[Pw_forum] urgent

[Giuseppe Mattioli]

Dear Surabala
The subject "urgent" is not considered as appropriated for this mailing list. It will rarely provide 
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Yours

Giuseppe
 

On Monday 15 October 2012 14:45:09 Surabala Mishra wrote:
> Dear Sir
>  I tried to create the pseudo potential file for Zn by running ld1.x
> Input file detail is given below.
>  &input
>         atom='Zn'
>         iswitch=3,
>         rlderiv=2.50,
>         eminld=-2.0,
>         emaxld=2.0,
>         deld=0.01d0,
>         nld=3,
> 
>         rel=1,
>         zed=30.0,
>         config="[Ar] 3d10 4s2 4p0"
>         dft='LDA',
>  /
>  &inputp
>    lloc=1,
>    pseudotype=1,
>    file_pseudopw='Zn.pz-bhs.UPF',
>    zval=4.0,
>  /
> 3
> 4S  1  0  2.00  0.00  2.50  2.50
> 3D  3  2  2.00  0.00  1.30  1.30
> 4P  2  1  0.00  0.00  2.50  2.50
> 
> 
> 
> But I found the following error.
> 
> 
>  from ld1_setup : error #         2
>      mismatched all-electron/pseudo occupations
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> Kind the suggest me where is the mistake ?
> 
> 
> With regards
> 
> Surabala

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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