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.at WIEN2k: 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