ABINIT Discussion Forums

Hi, The projection is done in spheres around these atoms. When you want to fill a space with spheres, either you have an overlap (which causes some levels to be accounted for in multiple atoms), or you have some space in between the spheres that just isn't taken into account. It is normal to not hav...

This is possible https://docs.abinit.org/variables/rlx/#natfix

Hi, Since you have a slab, I assume you have a lot of vacuum in your unit cell. The negative densities are caused because of this vacuum (Fourier transformation of the localized boundary between material and vacuum needs an infinite basis to be described exact, cfr that complain about Gibbs oscillat...

Hi, I don't have a solution, but I also noticed bad scaling of the parallelisation in nanoribbons (lots of electronic bands, little kpoints) on Tier-1 and Tier-2 machines. I concluded that kpoint-parallelisation must be the most efficient in ABINIT, and when you can't make use of this kind of parall...

Hi, Did you parallelise this calculation? If I multiply the smallest npw with the number of cores I use, I got roughly the value of npw (full set). Did you parallelise this calculation over 2 cores? In that case I think you'd need to take into account the full set value. with kind regards, Annelinde

Hi, I'm doing calculations on graphene nanoribbons (Armchair, 6 carbon atoms wide, edges pacified with hydrogen) and have some issues with the electronic convergence. I ran autoparal and chose the most efficient parallelisation (parallelisation on kpoints, bands and FFT grid), and with these setting...