[QE-users] Core wavefunction

[emin klc]

Dear QE experts,

I have tried to generate an Ga Pseudopotentials for theoretical
spectroscopy by ld1.x.
Firstly, I need to have all electron (AE) wave functions including 1s 2s 2p
3s 3p core states and valence states.
I'm having some troubles since the output file (ld1.wfc)  only gives 2s 2p
3s 3p as a core states except for 1s, but which is important for K edge
spectroscopy.
I include below my input file for generating all electron wave functions.

Could you say what is wrong with my input?
-----------------------
&input
      title = 'Ga',
      iswitch = 1,
      rel = 1,
      zed  = 31.0,
      config = '[Ar] 4s2 4p1 3d10.0',
      dft = 'PBE'
------------------------

Mehmet Emin Kilic, PhD
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