Is there a workaround?

Hello,

`The problem is quite fundamental, because in order to get the Fock`

`operator at a certain k-point you need the wavefunctions on a grid that`

`is commensurate with it, this can only be done self-consistently.`

However, there are a few things you can do.

`1. I think you can add k-points to the scf calculation with weight zero,`

`this is boring (you'll have to specify he grid and the path by hand) and`

`very computationally expensive.`

`2. you can interpolate the Fock operator, this should be possible if it`

`is expressed om a basis of localized wavrfunctions. There is some`

`development in this direction, but I don't know if it has been`

`implemented already by someone.`

`3. You could interpolate the wavefunctions, from Wannier functions. This`

`is probably impossible in practice.`

`4. You can interpolate the Hamiltonian, passing through a Wannier basis`

`representation. This is possible, I have done it, and I've put an`

`example in the git developement branch`

`(PP/examples/W90_open_grid_example/). But you need to know, or learn,`

`how to use Wannier90 (which is a useful skill regardless), and to use`

`the developement version of qe.`

kind regards

Best, Stefan Seidl _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

-- Lorenzo Paulatto - Paris _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users