Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions
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 -- ___ 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 ___ 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
Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions
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 <wien@zeus.theochem.tuwien.ac.at> 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) ___ 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 ___ 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
[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 [EdUHK_logo] 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
