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. >
