[Wien] Correlation energy in DFT+U

[Wien] Correlation energy in DFT+U Lorenzo Mariano Fri, 11 Jun 2021 03:44:06 -0700 Dear wien2k users, I am running some DFT+U calculati…

The application of U parameter and SO effect for 3d and 4d elements (Chemist answer)

Answering a question about the application of the DFT+U+SO method, a chemist made this statement. Re: [Wien] LDA+U +SOC calculations Xavie…

Querry about the calculation of U parameter (from wien mailing list)

[Wien] Calculation of Ueff karima Physique   Sun, 26 Mar 2017 17:09:46 -0700 Dear Wien2k users, I used the method described by G. K. H. Mads…

How to calculate the electronic properties with LDA, LDA+U and LDA+U+SO methods in terminal

L(S)DA method: Band Structure  copy case.klist_band (case= hcp,fcc,bcc,sc) copy case.insp and enter the value of  Efermi in case.scf2 ve…

Dealing with the U parameter (from wien mailing list)

Gavin Abo   Thu, 28 May 2015 16:32:13 -0700 As far as I know, two methods are currently used to calculated U in  WIEN2k [ http://www.cms.…

SOC and U calculation (from wien mailing list)

Gavin Abo Tue, 04 Aug 2015 17:36:43 -0700   I don't know everything about DFT+U+SO calculations, but I will try to answer your questi…

[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

Bin Shao   Thu, 21 Jan 2016 00:30:34 -0800 Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results wi…

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

Abstract: The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha (TB-mBJ) have at…

How to apply the methods DFT+U and EECE for corretated electrons

We take the SrVO3 as an example and we applly the both methods for 3d electrons of Vanadium. You need the following files: SrVO3.struc…

How to calculate the U parameter in Nickel Oxide NiO

To calculate the U parameter for the example of NiO according to the article of Georg K. H. Madsen and Pavel Nov ́ak ( Constraint U ), there a…

How to apply the LDA+U method by the video

Localized Electrons with Wien2k

Elias Assmann  Vienna University of Technology, Institute for Solid State Physics  WIEN2013@PSU, Aug 14 To down…

LDA+U: a simple Hubbard correction for correlated ground states

Matteo Cococcioni  University of Minnesota Outline  • Brief introduction to some of DFT most notable failures  • The Hubbard model •…

How to use the LDA+U method for a heusler material

Calculating the effective U in APW methods. NiO

Georg K. H. Madsen and Pavel Nov ́ak (Dated: June 19, 2007) The following is an example of how to calculate the effective U following t…

[Wien] gap problem in GGA+ U calculation of AFM NiO

Question from wien mailing list   Soumen Bag Mon, 28 Dec 2015 23:26:47 -0800 Dear User and expert, I am doing GGA+U calculation of AFM…

LDA+U+SO: NiO: NaCl structure, A-type AFM along [111]

  R-cell: 5.605236 5.605236 27.459934 bohr   3 non-equivalent atoms: Ni1 (0,0,0), Ni2 (0.5,0.5,0.5), O ±(.25,.25,.25) (“add 2nd posit…