ABINIT Discussion Forums

Hi all, Anyone knows what chi_new() does? I'm working with version 8.8.3 It's defined in ./70_gw/m_screening.F90 and called once in ./95_drive/screening.F90 for variable "chihw", at the end of a q=0 screening calculation. It doesn't seem to actually calculate anything but it asks for memor...

1 year too late maybe: Getting G1-G2 vectors outside the G-sphere for wfn is fine I think, but the question is whether the summation in the gwcomp method is converged (when summing over G vectors inside the G-sphere). I just made a post that might affect the results that you're getting. https://foru...

I was performing convergence studies for 2D systems using the extrapolar method (gwcomp) and found that: playing with gwencomp at the Sigma level does increase convergence speed as promised but playing with gwencomp at the Epsilon level gave me results that neither converges nor makes physical sense...