[Pw_forum] PPs for Fe

[Jiayu Dai]

Dear users,

Did anybody generate PPs for Fe including 2s and 2p electrons? I want to consider
these electrons at high pressure, but there are some problems when i generated the
PPs. There is no errors to stop the generation PPs when i using ld1.x, but the scf
calculation was always wrong. 

This is the input file for PPs. I found the orbital energies of PPs are different
from AE. I tried to change the rcut, but the problems were always there. Could
anybody help me to improve this generation?

Thanks a lot.

PPs:

 &input
    title='Fe'
    rel = 1
    prefix='tmp/ld1',
    zed=26,
    config='1s2 2s2 2p6 3s2 3p6 4s1 3d6 4p1'
    iswitch=3,
    dft='PBE'
    nld=3,
    eminld=-5,
    emaxld=5
    deld=0.01d0,
    rlderiv=1.3,
 /
 &inputp
   pseudotype=3,
   lloc=1,
   file_pseudopw='Fe.pbe-2s2p_van.UPF'
   zval=24
   tm = .true.
!nX n  l   occ   nrg   rmin   rcut
 /
13
2S  1 0 2.00    0.00    1.10    1.25
2S  1 0 0.00    0.05    1.10    1.25
2P  2 1 6.00    0.00    1.10    1.30
2P  2 1 0.00    0.10    1.10    1.30
3S  2 0 2.00    0.00    1.20    1.50
3S  2 0 0.00    0.10    1.20    1.50
3P  3 1 6.00    0.00    1.30    1.50
3P  3 1 0.00    0.30    1.30    1.50
3D  5 2 6.00    0.00    1.30    1.7000
3D  5 2 0.00    0.30    1.30    1.7000
4S  3 0 1.00    0.00    1.30    1.7000
4S  3 0 0.00    0.50    1.30    1.7000
4P  4 1 1.00    0.00    1.30    1.7000