Yambo Community Forum

Dear yambo developers,

I would like to include GW corrections from yambo into a wannier90.x calculation. I know that the wannier90 code includes a tutorial for doing it, but reading it I understood that one should start GW calculations from scratch. Nevertheless, what I want to do is to profit from a previous GW calculation in a 30x30x1 k-mesh for a wannier90 calculation in a 12x12x1 k-mesh by using an interpolation and without having to recalculate QP corrections from scratch. So, is it possible to do it? As far as I have read, one needs a gw.unsorted.eig file with the QP corrections that could be constructed with ypp by interpolation from a previous GW calculation and then use the wannier utility gw2wannier90.py, is not it? I am wondering if the file that one constructs by interpolation with ypp is the same as the one that is calculated in the example23. In case I am missing something, please feel free to advice me.

Thank you in advance,

Peio.

peiogargor wrote: ↑Mon Mar 25, 2024 6:09 pm Dear yambo developers,

I would like to include GW corrections from yambo into a wannier90.x calculation. I know that the wannier90 code includes a tutorial for doing it, but reading it I understood that one should start GW calculations from scratch. Nevertheless, what I want to do is to profit from a previous GW calculation in a 30x30x1 k-mesh

Did you use that mesh both for the polarizability (Chi) and for the quasi-particle (QP) corrections? That is, did you calculate QP corrections on each k-point?

peiogargor wrote: ↑Mon Mar 25, 2024 6:09 pm for a wannier90 calculation in a 12x12x1 k-mesh by using an interpolation and without having to recalculate QP corrections from scratch. So, is it possible to do it? As far as I have read, one needs a gw.unsorted.eig file with the QP corrections that could be constructed with ypp by interpolation from a previous GW calculation and then use the wannier utility gw2wannier90.py, is not it? I am wondering if the file that one constructs by interpolation with ypp is the same as the one that is calculated in the example23. In case I am missing something, please feel free to advise me.

Thank you in advance,

Peio.

If you want to Wannierize with a 12x12x1, then you need to calculate QP corrections on the corresponding k-points. If you did a calculation with more k-points then you could just take the ones mapping to a 12x12x1 grid, but the grid must be commensurate and unfortunately the 30x30x1 is not.

HTH

Antimo