[Pw_forum] atomic making a pp for chromium

[Ben Palmer]

Hi everyone, I've been trying to make a PP for chromium using atomic.  
I've made one so far, but when testing Delta E is quite far out.  I was 
hoping to include some of the core electrons, but I'm not sure how to do it.

This is my input script at the moment:

&input
     title='Cr'
     zed=24.
     iswitch=3,
     nld=10
     rlderiv=2.90,
     eminld=-4.0,
     emaxld=4.0,
     deld=0.01,
     rpwe=2.90,
     rel=1,
     lsmall=.true.,
     dft='PBE',
     verbosity='high',
     file_charge='charge.out',
     config='[Ar] 3d5 4s1 4p0',
  /
&inputp
    pseudotype=3,
    file_pseudopw='Cr.pbe-sr-uspp-tm.UPF',
    lloc=0,
    nlcc=.true.,
    new_core_ps=.true.,
    tm=.true.,
    rcore=2.0,
  /
3
3D 3 2 5.00 0.00 1.5 1.5
4P 2 1 0.00 0.00 2.5 2.5
4S 1 0 1.00 0.00 2.5 2.5

I also wasn't sure which shell to use for lloc, but varying it hasn't 
made a noticable change to the Delta E on testing.

Thank you,

Ben Palmer Student @ University of Birmingham, UK