[Pw_forum] fully relativistic pseudopotential for Co

[Álvaro Alves]

Hi all. I build a fully relativistic pseudopotencial for cobalt. When
testing it I found the following results for lattice parameters: a =
2.44 A, c = 4.03 A and c / a = 1.65. The experimental values are 2.51 A, 4.07
A and 1.62.  I want to improve these results.
Do you have any suggestions? My input is below.

 &input
    title='Co',
    prefix='Co-rel'
    zed=27.,
    rel=2,
    rlderiv=2.50,
    eminld=-4.0,
    emaxld=4.0
    deld=0.02,
    nld=3,
    config='[Ar] 3d7.0 4s2.0 4p0.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Co.rel-pbe.rrkjus.UPF',
   nlcc=.true.,
   rcore=1.2,
   author='ASA',
 /
7
4P  2  1  0.00 -0.10  2.40  2.40  0.5
4P  2  1  0.00 -0.10  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  3.00  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

                                                        Regards, Alvaro



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