Hi Giacomo & Ricardo
I might be mistaken, but something changed in latest versions in
the way split norm is handled, I mean, it might not be a compilation
issue.
Have you checked what is the split norm you effectively get in the
good calculation ?, is it 0.50423 or 0.15 ?.
If the first, you might get away just by telling the code to use
that.
Best,
Roberto
On Tue, 24 Jul 2012, Ricardo Faccio wrote:
Dear Giacomo
Did you tried to compile with a lower optimization level? -o1 for example?
Regards
Ricardo
----------------------
Dr. Ricardo Faccio
Prof. Adj. de Física
Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
El 24/07/2012, a las 04:15, Giacomo Giorgi <[email protected]> escribió:
Dear All,
I am testing siesta 3.1 in a new machine and what I find is a very weird
behaviour. I mean, the compilation in the new machine went fine. No error.
Now, testing the SAME .fdf in two different machines I find that in one case
the job runs correctly, while in the new installed machine I get this
error (to be honest the very first time I see it...)
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.010000 Ry
izeta = 1
lambda = 1.000000
rc = 7.644166
energy = -0.324319
kinetic = 0.245534
potential(screened) = -0.569853
potential(ionic) = -2.471917
WARNING: Minimum split_norm parameter: 0.50423. Will not be able to generate
orbital with split_norm = 0.15000
See manual for new split options
ERROR STOP from Node: 0
