Search for Slater in output* and scf* files.
PS: Of course you need a proper ineece file first. Check the UG.
On 11/06/2017 11:31 AM, YEUNG, Yau Yuen [SES] wrote:
Dear Prof. Blaha,
Thank you very much for the useful hints. Is it correct to issue the
command like this:
Runsp -eece -orb -p
Do I need any other special settings before this command? Besides, what is the
file to find the Slater integrals and what is their identifier?
Thanks.
Yau Yuen YEUNG
-----Original Message-----
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter
Blaha
Sent: Monday, November 06, 2017 5:03 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for
open-shell (3d or 4f) ions
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
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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