Re: [SIESTA-L] The sense of MeshCutoff parameter in SIESTA

Руслан Жачук a écrit : Dear SIESTA users, could you please explain me the sense of MeshCutoff parameter in SIESTA? The manual is short in this respect: - MeshCutoff: Defines the equivalent plane wave cutoff for the grid. Default value: 100 Ry - I can understand energy cut

[SIESTA-L] Siesta and GPU ?

Hello, does someone has already "GPUised" Siesta and/or is planning to do it ? (Siesta seems to me to be a serious candidate for working well with a GPU <=> majority of time is consumed in some (Sca)Lapack specific subroutines calls and also Siesta doesn't scale very well in parallel/MPI above

Re: [SIESTA-L] problem for siesta-2.0 compilation.

Dear Lan, I have had the same troubles some weeks ago. First of all, you should upgrade to pgi 6.2 : it works better, but be careful, you have also to include the file dfscf.f to the following section in the arch.make file, relative to the PGI compiler : # # # Important (at least for V5.0-1 o