Re: [Wien] Calculating Ueff from ab-initio calculations

Dear Tran Sir, I have read the method. I am finding it much difficult to comprehend specially how and why to modify the input files after creating the supercell. Plz explain if possible. Thanking you, Yours sincerely Saurabh Samant Ph.D. candidate ___

Re: [Wien] Calculating Ueff from ab-initio calculations

Dear Saurabh, I'd like to suggest you another thing. As we did is this study : http://www.sciencedirect.com/science/article/pii/S0927025614005059 , you can first do an HSE calculation and try to match U values which can reproduce HSE DOS. Hope this helps On Thu, Jan 22, 2015 at 8:23 AM, saurabh

Re: [Wien] Calculating Ueff from ab-initio calculations

http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf On Wed, 21 Jan 2015, saurabh samant wrote: Dear WIEN2k users, Is there a way to calculate Ueff of LDA+U from ab-initio calculations. Plz explain. With regards Saurabh Samant ___ Wien mailing