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Electronic convergence influenced by parallelisation

Posted: Mon Jul 09, 2018 12:04 pm
by Annelinde

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 settings I can't get the system to electronically converge.
I accidently ran a calculation with these parallelisation flags turned off, which results in default kpoint parallelisation alone, and the electronic convergence was a breeze (around 40 electronic steps needed).
I ran this calculation in both ABINIT 8.6.3 and 8.8.3.
I enclosed the outfiles (of ABINIT 8.6.3. , but I can provide the files of 8.8.3 as well) of these two calculations and the in-file.

I noticed that some internal parameters like mgfft, nfft and npw are different in these two cases.

What is the reason that I can't seem to perform a SCF with full parallelisation?

Thanks in advance