Hi all, I was trying to use the Broyden mixing scheme in siesta, in both versions 2.0 and 2.0.2-rc9, and I was getting a segmentation fault when it came to cycling the broyden history. Looking at the code, I saw that in the file m_broyddj.f90, the following lines (86-93) were commented:
if (associated(br%dF)) deallocate(br%dF) allocate(br%dF(1:n,0:maxit)) if (associated(br%u)) deallocate(br%u) allocate(br%u(1:n,0:maxit)) if (associated(br%w)) deallocate(br%w) allocate(br%w(0:maxit)) if (associated(br%dFdF)) deallocate(br%dFdF) allocate(br%dFdF(0:maxit,0:maxit)) which was the source of the error. So if you want to use Broyden mixing for the SCF, you have to uncomment them and recompile siesta. Cheers, Marcos -- 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.
