[Pw_forum] urgent

[Surabala Mishra]

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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