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 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
Annelinde
Electronic convergence influenced by parallelisation
Moderator: bguster
Electronic convergence influenced by parallelisation
- Attachments
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autoparal.out- Outfile of a SCF with parallelisation over kpoints, bands and FFT grid
- (69.67 KiB) Downloaded 315 times
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- SCF.in
- Input file of the SCF. Tags governing the autoparallisation are either switched on or off completely to result in respectively the autoparal.out file and the kparal.out file.
- (1.62 KiB) Downloaded 359 times
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- kparal.out
- Outfile of a SCF with parallelisation over kpoints
- (55.95 KiB) Downloaded 298 times