Re: [Wien] Need your help
1. Calculate the total energy of the crystal2. and individual energy of each element involved in the material under investigation3. Then use the binding energy formula to calculate it Date: Sat, 19 Oct 2013 01:50:17 -0700 From: kkkhan.qu...@yahoo.com To: Wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Need your help Dear AllPlease help me that how we can find the binding energy in Wien2k.with best regardsKKKhan ___ 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] no effect in shifting of f bands on application of hubbard U
List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 2 Jan 2013 18:25:41 +0800 From: pooja_fi...@ymail.com To: wien at zeus.theochem.tuwien.ac.at CC: wien-request at zeus.theochem.tuwien.ac.at Subject: [Wien] no effect in shifting of f bands on application of hubbard U Respected Prof. Blaha and dear WIEN2k users, Wish u all a very happy, prosperous and promising new year. I have countered with a problem related to rare earth intermetallics metallic in nature. I have computed eletronic band structure by GGA, GGA+U and GGA+U including Spin orbit coupling but no effect found in the three set of calculations. I have repeated the task number of time for different values of U, but still f electrons showed their concentration near fermi level around -4 eV. Is it possible that U have no effect in some compounds?? If not then please suggest me some solutions to get rid of this problem? Hope for the earliest reply, With kind regards and thanks, Pooja Rana Research Scholar School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130102/03b1dfe6/attachment.htm
[Wien] Re; EV-GGA
Yes replace 13 with 25 in ino file and save. Then run scf. cheers List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 15 Nov 2012 11:08:45 + From: karima...@yahoo.fr To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Fw :EV-GGA -- - Dear Wien2k users, I want to calculate the EV-GGA in case .in0 case.in0 : ToT 13 ( 5...CA-LDA, .13PBE-GGA, 11WC-GGA ) so, I changed in this case in red by 25...PBE-GGA it's correct or no thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121115/f8274c0d/attachment.htm
