mmdg-oxford / sternheimergw

The Sternheimer-GW code is a computational package for calculating and visualizing the dielectric and quasiparticle properties of materials.

SternheimerGW

The SternheimerGW code evaluates the quasi-particle correction to the DFT results in the GW approximation. The Greens function G and the screened Coulomb W interaction are evaluated solving Sternheimer equations (linear response problem) instead of summing over the virtual, unoccupied subspace.

The main target of SternheimerGW are very accurate calculations for crystals and surfaces. We can evaluate the full band structure along any user selected k-point path. In addition to the quasi-particle corrections to the eigenvalues, we provide the full frequency dependent spectral function, which can be compared to angular-resolved photo-emission spectroscopy (ARPES) experiments.

sternheimergw's Issues

Error in routine gwq_readin.f90 (1): 1st component of qpt_grid must be positive

Hello, I am trying to run a GW calculation on InP, starting from a PBE calculation in QE. I am getting the following error: Error in routine gwq_readin.f90 (1):
1st component of qpt_grid must be positive
I am using a standard Monkhorst-Pack grid in my SCF calculation In SternheimerGW calculation, I tried both just gamma point and the same grid as in QE but the error persists.