[Pw_forum] urgent

[Sonu Kumar]

if URGENT......
try  pp at  http://qe-forge.org/gf/project/pslibrary/frs/

Also, i would suggest to read the literature/theory of
pseudo potentials and also a pp generation guide by Prof.
Paolo Giannozzi  contained in the QE distribution.

Good Luck  !!!

Sonu

==========================================
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==========================================



On Mon, Oct 15, 2012 at 6:15 PM, Surabala Mishra
<surabala.mishra at gmail.com>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
> --
> Surabala Mishra
> Ph.D Scholar
> Department of Physics
> N.I.T. Rourkela
>
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