Hi Vasilii, Broyden mixing or Broyden relaxation (or both)? I had problems using the Broyden mixing scheme, and actually, I still am, even after this "fix"... Can you pass your compilation options as they are set in the arch.make? Which compiler are you using?
Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Vasilii Artyukhov > Strange, I'm using Broyden all the time and never had any segmentation > faults there... > > 2008/3/27, Marcos Verissimo Alves <[EMAIL PROTECTED]>: >> >> 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. >> > -- 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.
