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

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 ___ W

[Wien] Need help - Installation steps for BoltzTraP

Dear Wien2k users, We are using Wien2k 13.1 version through W2Web feature. We have been using Wien without much issues. Now we wanted to implement BoltzTraP code (VER V1.2.5) for studying the thermo electric properties. We have installed BLAS and LAPAK in our Suse based system. When we try runnin

[Wien] nickel nanoparticles DOS calculation

Hi, - I am running wien version 14.2 (WIEN2k_14.2) on a machine of type LINUX with operating system Ubuntu 14.040, fortran compiler gfortran and math libraries MKL. - The purpose of my calculations is to get density of states for nickel nanoparticles starting from simple nickel 1 (Ni1)

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

[Wien] Calculating Ueff from ab-initio calculations

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 list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the