Hi,
I've encountered a problem when calculating the band structure with SIESTA. When I try to calculate it in parallel, the program solves the SCF equations and then just does nothing - the processes are still there but they are idle. I'm doing all this on an 64-CPU HP SuperDome under HP-UX11i with 64 Gbytes of common memory. When I run SIESTA in serial mode, it does calculate the band structure, but my unit cell is rather large (~60 atoms), so the job crashes with an allocation error when I use a basis larger than SZP (must be a limitation of Fortran, since physically, all the memory is still there). What could be the cause of this behavior?
