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

[Peter Blaha]

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-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
> Sent: Monday, November 06, 2017 5:03 PM
> To: wien at 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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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