[Pw_forum] Pseudopotential Co

[Álvaro Alves]

Hello everyone. I'm trying to create a fully relativistic pseudopotential for Co. But the following error appears

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ld1_setup : error #         7
     mismatched all-electron/pseudo occupations
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
Anyone can check my input and tell me where is the error?    

 &input
    title='Co',
    zed=27.,
    rel=2,
    nld=3,
    config='[Ar] 3d7.0 4s2.0 4p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Co.rel-pbe3-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ASA',
 /
9  
4P  2  1  0.00  0.00  2.40  2.40  0.5
4P  2  1  0.00  0.00  2.40  2.40  1.5
4P  2  1  0.00  0.00  2.40  2.40  0.5 
4P  2  1  0.00  0.00  2.40  2.40  1.5
3D  3  2  4.00  0.00  1.50  2.10  1.5
3D  3  2  0.00 -0.30  1.50  2.10  1.5
3D  3  2  4.00  0.00  1.50  2.10  2.5
3D  3  2  0.00 -0.30  1.50  2.10  2.5  
4S  1  0  2.00  0.00  2.20  2.20  0.5

This is the first time you try to make a pseudopotencial. Thus, any help is welcome.

                           
Sincerely

A. S. Santos
Universidade Federal Fluminense - Rio de Janeiro - Brasil



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