[Pw_forum] Help generating Pd pseudo

[Lucas Fernandez Seivane]

Hi to all in the list

I am trying to generate a fully relativistic pseudo for Pd. But with
these parameters I always get magnetic Pd! Do you see anything wrong
in the input?


Best wishes to all
Lucas Fernández Seivane
Ph.D. student, Universidad de Oviedo, Spain

 &input
        title='Pd',
        zed=46.0,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-3.0,
        emaxld=3.0,
        deld=0.02,
        nld=5,
        config='[Kr] 4d9 5s1 5p0',
        dft='LDA'
 /
 &inputp
        pseudotype=3,
        lloc=0,
        file_pseudopw='PdrelNN.RRKJ3',
        nlcc=.false.
 /
7
4D  3  2  4.00  0.00  1.80  2.40  1.50
4D  3  2  0.00 -0.20  1.80  2.40  1.50
4D  3  2  5.00  0.00  1.80  2.40  2.50
4D  3  2  0.00 -0.20  1.80  2.40  2.50
5P  2  1  0.00  0.00  2.40  2.40  0.50
5P  2  1  0.00 -0.00  2.40  2.40  1.50
5S  1  0  1.00  0.00  2.40  2.40  0.50