Re: [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-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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[YEUNG, Yau Yuen [SES]]

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)/
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

   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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[YEUNG, Yau Yuen [SES]]

Dear Prof. Fecher,
Thank you very much for your provision of the useful reference. 
However, their approach seems to deal with a single Slater integral F0=Ueff 
while other higher rank integrals like F2, F4, F6 are not calculated 
separately. The later integrals are responsible for the splitting of the energy 
levels of the open-shell electrons.  Thanks.

Yau Yuen YEUNG

-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of 
Fecher, Gerhard
Sent: Monday, November 06, 2017 3:56 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

You may like to read
 http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained 
LDA for those parameters

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never 
actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von YEUNG, Yau 
Yuen [SES] [yyye...@eduhk.hk]
Gesendet: Montag, 6. November 2017 02:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

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



[http://webmsg.ied.edu.hk/logo/EdU_logo_colour_email_footer.jpg]

2nd in Asia and 13th in the world in Education (QS World University Rankings by 
Subject 2017) ___
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Re: [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)/


___
Wien mailing list
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SEARCH the MAILING-LIST at:  
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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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

[Fecher, Gerhard]

You may like to read
 http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained 
LDA for those parameters

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von YEUNG, Yau 
Yuen [SES] [yyye...@eduhk.hk]
Gesendet: Montag, 6. November 2017 02:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

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



[http://webmsg.ied.edu.hk/logo/EdU_logo_colour_email_footer.jpg]

2nd in Asia and 13th in the world in Education
(QS World University Rankings by Subject 2017)
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