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
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).
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
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
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
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
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
7 matches
Mail list logo