Search found 6 matches

by Annelinde
Thu Jul 26, 2018 12:06 pm
Forum: Input file
Topic: PDOS and Bandstructure
Replies: 1
Views: 912

Re: PDOS and Bandstructure

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...
by Annelinde
Thu Jul 26, 2018 11:37 am
Forum: Ground state
Topic: Density went < 0 for norm conserving PPs
Replies: 1
Views: 1124

Re: Density went < 0 for norm conserving PPs

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...
by Annelinde
Thu Jul 26, 2018 11:12 am
Forum: Ground state
Topic: Improve efficiency in bulk water calculation
Replies: 1
Views: 1080

Re: Improve efficiency in bulk water calculation

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...
by Annelinde
Thu Jul 26, 2018 11:02 am
Forum: Ground state
Topic: missmatch in npw and mpw
Replies: 2
Views: 1807

Re: missmatch in npw and mpw

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
by Annelinde
Mon Jul 09, 2018 12:04 pm
Forum: Ground state
Topic: Electronic convergence influenced by parallelisation
Replies: 0
Views: 969

Electronic convergence influenced by parallelisation

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...