[QE-users] exchange enhancement factor

Dear All, I'm interested on the exchange enhancement factor as function of density (or density gradient). Does anybody know how to print out the calculated exchange enhancement factor for a given XC functional? Thanks! /---/ /Sam Azadi/ /Imperial College London/

Re: [QE-users] magnetism in hematite (alpha-Fe2O3)

Dear Mostafa Iron oxides specifically Hematite, Maghemite and Magnetite require using a different approach. For these materials, the proper way to handle them is by using a hubbard potential in a formulation know as DFT+U or LDA+U. The right hubbard potential for Hematite can be found

[QE-users] magnetism in hematite (alpha-Fe2O3)

Dear all Hematite (alpha-Fe2O3) crystallizes in the corundum structure. The primitive cell is rhombohedral containing 2 formula units, whereas the conventional cell is hexagonal containing 6 formula units. I'm trying to model the antiferromagnetic phase of hematite with spin ordering (+--+) in