[Pw_forum] Pseudopotentials for 5-f elements

[Igor R. Shein]

Dear sirs,
I have generated full relativistic pseudopotential for Th:

********************************************************
&input
        title='Th',
        zed=90.0,
        rmax = 200,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        nld=5,
        config='[Rn] 6d2 7s2',
        dft='PBE'
/
&inputp
        pseudotype=3,
        lloc=0,
        file_pseudopw='Th_rel.RRKJ3',
        nlcc=.true.,
        rcore=1.2,
        rcloc=3.5
/
5
6D  3  2  2.00  0.00  2.10  2.10  1.50
6D  3  2  0.00 -0.20  2.10  2.10  1.50
6D  3  2  0.00  0.00  2.10  2.10  2.50
6D  3  2  0.00 -0.20  2.10  2.10  2.50
7S  1  0  2.00  0.00  2.60  2.60  0.50

***********************************

in view of the spin - orbital parameters and for metal Th lattice
parameter is 9.49 a.u.(experimental - 9.60775 a.u.).
But I do not manage to understand, how is correctly necessary to
generate pseudopotentials in view of 5-f elements.

Yours faithfully,
PhD Igor R. Shein