[Wien] Diamond C 1s XPS

[Alexander Martins]

Dear all,

I'm running Wien2k to calculate C 1s binding energy of diamond in order to
compare with experimental XPS data. All results obtained until now, using
several types of supercell, give me a similar result:

:1S 001: 1S                 -20.495384864 Ry

  After conversion Ry -> eV : 278.854018204 eV. This value is about 7 eV
lower the experimental one. But, it sounds inconsistent because the results
to graphene and graphite are much more closer to the experimental ones.
The result it is independent of the method of calculation (Slater's
transition state or delta-scf calculations).

 Anyone could help me?

    Thanks,

              Alexander.
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