[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[Peter Blaha]

The Slater integrals are calculated/printed in lapw0 / orb when you do a

runsp -eece   calculation.

On 11/06/2017 02:39 AM, YEUNG, Yau Yuen [SES] wrote:
> Dear Wien2k Users,
>         I just wonder if anyone has ever used the Wien2k package to
> calculate the  Slater parameters (or Slater integrals) for the
> electrostatic repulsion between open-shell electrons of either 3d or 4f
> ions in a crystal.  There exists the famous Cowan code for those
> calculations in the free-ion form (or in gaseous state). Prof. Novak has
> already provided a novel method to employ the Wien2k to calculate the
> crystal field parameters for the f-shell ions but not for the Slater
> parameters.  If anyone has a kind of experience, methods or references
> to calculate the Slater parameters for open shell electrons of 3d/4f
> ions in crystals, please kindly share with me.
>
> With best wishes,
>
> Yau-yuen YEUNG
>
>
>
>
> /2nd in Asia and 13th in the world in Education
> //(QS World University Rankings by Subject 2017)/
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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