Hi Marco, Thanks for the suggestion. I will give that a try. Does this flag also affect the memory allocated for serial runs as well. I have encountered the clustered eigenvalues issue for serial runs too.
Thanks, Derek ########################################### Derek Stewart, Ph. D. Scientific Computation Associate http://www.people.cornell.edu/pages/das248/ Cornell Nanoscale Facility 250 Duffield Hall Ithaca, NY 14853 > Hi Derek, > > I was having the same error when I was relaxing Ni surfaces. It > disappeared when I set Diag.Memory to 1.2 (this is system-dependent, > though). It is not an issue of physical memory of your computers, but the > size of the workspace for the Scalapack diagonalization routines. From the > siesta manual: > > Diag.Memory > (real no units): Whether the parallel diagonalisation of a matrix is > successful or not can depend on how much workspace is available to the > routine when there are clusters of eigenvalues. Diag.Memory allows the > user to increase the memory available, when necessary, to achieve > successful diagonalisation and is a scale factor relative to the > minimum amount of memory that SCALAPACK might need. > > Use: Controls the amount of workspace available to parallel matrix > diagonalisation > > Default value: 1.0 > > Hope this helps, > > Marcos > > > > Vous avez écrit / You have written / Lei ha scritto / Você escreveu... > Derek A. Stewart >> Hi everyone, >> >> I have been running some calculations with Siesta and occasionally I get >> the error: >> >> Clustered eigenvectors not converged - more memory required >> >> during the self-consistent process. >> >> I was wondering if others have come across this and what is the best way >> to avoid it. Is this an issue in terms of the physical memory available >> for the calculation or rather a parameter setting for the calculation >> that >> should be changed? >> >> Thanks, >> >> Derek >> >> > > > -- > Dr. Marcos Verissimo Alves > Post-Doctoral Fellow > Unité de Physico-Chimie et de Physique des Matériaux (PCPM) > Université Catholique de Louvain > 1 Place Croix du Sud, B-1348 > Louvain-la-Neuve > Belgique > > ------ > > Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. >
