QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: negar_dm3 on May 3, 2016, 10:39

Title: lda+U and GGA+U for molybdenite
Post by: negar_dm3 on May 3, 2016, 10:39

Hi
I want to use lda+U and gga+U for molybdenite.
How I can do it in ATK exactly?

Title: Re: lda+U and GGA+U for molybdenite
Post by: Jess Wellendorff on May 3, 2016, 13:34

Have a look at this tutorial: http://quantumwise.com/documents/tutorials/latest/NiO_LDA_U/index.html/ (http://quantumwise.com/documents/tutorials/latest/NiO_LDA_U/index.html/). The VNL manues may have changed a little since the tutorial was written, but it gives you the basics.