[Wien] Absolute excitation energy in the x-ray absorption spectra calculation

[Lily Anh]

Dear Prof. Blaha,

Thank you very much for your suggestions which are really helpful to me!

I have a few  trivial questions on these two ways to calculate XAS.

I have tried to calculate oxygen K edge XAS in ice Ih. I built a supercell and excite one of the oxygen.

To me, it seems that for HCH we set the 1s occupation number to be 1.5 (case.inc) and put the half electron in the background (case.inm). Then why for FCH, we have to put the one electron in the valence band (case.in2), not in the background this time? What is the difference between they two?

I have attached part of my case.in2c file:
TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0     512.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3  4 0  4 1 -4 1 

Could you please tell me how to add the excited electron in the valence band?

Best regards
Jingyun







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