Re: [SIESTA-L] About wxml

If I'm not mistaken * appears where m should be -1, i.e. for p orbitals the quantum number m changes as -1,0,1 and it has nothing to do with spin - basically that are the populations of the basis orbitals used in your calculations. To get the meaningful PDOS you have to sum over all m and over

[SIESTA-L] Obviously poor PARALLEL performance compared to VASP

Hi, I'm an experienced user of VASP. Nowadays i'm trying to learn Siesta. During my simple tests i have realized that parallellization of Siesta is obviously poor than VASP. I'm using latest intel ifort (11) and mkl 10.1. My system is qual core xeon 2.33 with infiniband (4 core in one node).

Re: [SIESTA-L] Obviously poor PARALLEL performance compared to VASP

Hi, Use keyword ParallelOverK and see . Default parallelization is over orbitals, which is less efficient. Regards, Roberto On Wed, 18 Feb 2009, Mehmet Topsakal wrote: Hi, I'm an experienced user of VASP. Nowadays i'm trying to learn Siesta. During my simple tests i have realized

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

did you try diag.paralleloverk T ? Regards Marcel Marcel Mohr Institut für Festkörperphysik, TU Berlin marcel(at)physik.tu-berlin.de Sekr. EW 5-4 TEL: +49-30-314 24442 Hardenbergstr. 36

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

Dear All Look at the input. Your system is too small to see any benefit from parallelizing over orbitals (default behaviour): initatomlists: Number of atoms, orbitals, and projectors: 64 256 576 * Maximum dynamic memory allocated =16 MB (this is per node, so probably 8*16=128 MB or

Re: [SIESTA-L] Obviously poor PARALLEL performance compared toVASP

Thank you very much. diag.paralleloverk T worked. New good timings are as follows: 2cpu--- Start of run 0.000 -- end of scf step35.661 -- end of scf step64.727 -- end of scf step93.779 -- end

Re: [SIESTA-L] About wxml

I have recently performed a calculation of the PDOS for a system with 323 atoms. Actually, not only for this one, but for other 30 systems as well (thank the heavens the other 30 systems have 90 atoms, at most...). However, I noticed that I had compiled siesta without the -DWXML_INIT_FLAG