[Pw_forum] help on generating pseudopotential

[Vivek Ranjan]

Hi,

I am trying to generate some pseudopotentials. Currently, I am doing test
calculations in the directory "atomic_data". In the following I have
copied the input file for oxygen (pseudo-gen/o.in). In particular I would
like your comments on why there are two entries for 2S, two entries for
2P, and how does one choose occupation, reference energy to pseudize, and
cutoff radius for 3D.


*************************************************************************
&input
        title='O',
        zed=8.0,
        rel=0,
        beta=0.5,
        rlderiv=1.5,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02d0,
        nld=3,
        iswitch=3,
        dft='PBE',
 /
4
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  4.0  1
3D  3  2 -1.0  1
 &inputp
   pseudotype=3,
   lloc=2,
   file_pseudopw='OPBE.RRKJ3',
 /
5
2S  1  0  2.00  0.00  1.40  1.70
2S  1  0  0.00  0.05  1.40  1.70
2P  2  1  4.00  0.00  1.40  1.70
2P  2  1  0.00  0.05  1.40  1.70
3D  3  2 -2.00  0.15  1.40  1.40
***********************************************************************

Thanks in advance,
Vivek