[SIESTA-L] Parallelization flags

2007-10-04 Thread Vasilii Artyukhov
Dear everyone, I'm running SIESTA 2.0.2 on two parallel machines, one is EM64T/ifort/MKL, the other is PPC970/xlf/ESSL. Both binaries seem to perform similarly well, with an only exception: on the second cluster, the flag *Diag.ParallelOverK*doesn't work. Whether I set it to .true. or not, the par

Re: [SIESTA-L] Slab relaxation

2007-10-04 Thread Simon Dubois
Hello, I don't have a lot of experience in this area, however I suppose that the size of the unit cell slightly acts upon the relaxed interlayer distance. Indeed, when fixing the cell size, you restrict the relaxation processes to ones commensurable with the cell size. The relaxed geometry may the

[SIESTA-L] optical matrix

2007-10-04 Thread Cherry Y. Yates
Dear SIESTA, I found SIESTA can calculate the imaginary part of the dielectric function. I wonder how I can output the calculated matrix element M_ij = . Please let me know where to heck the code... Thanks, Cherry _

Re: [SIESTA-L] Trying to compile Siesta + OpenMPI + Blacs + Scalapack.

2007-10-04 Thread Rodrigo Z. Armond
Yurko Natanzon, Thank you very much for your reply. I search the how-to writed by Sebastien Le Roux and i can compile the siesta to work parallel. One more time... thank you very much. Rod. On Wednesday 03 October 2007 17:05:39 Yurko Natanzon wrote: > It is not useful to use configure for co