[Pw_forum] urgent

[Guido Fratesi]

On 10/15/2012 02:45 PM, 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'

>          zed=30.0,
>          config="[Ar] 3d10 4s2 4p0"


> 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
>
Dear Surabala,
It looks like you are just putting 2 electrons in the 3d shell.
Guido


-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy