Dear Alberto,
Thanks, but the fix doesn't work. I downloaded it and replaced the old version.
Recompiled. But it did the same as the previous one -- exit without any errors
after writing these lines:
* Maximum dynamic memory allocated = 1403 MB
coxmol: Writing XMOL coordinates into file tnw.xyz
Hi,
For a Bluegene, I would not bother with a SIESTA 1.3f1 version, which is
an old legacy version. SIESTA 2.0 has a couple of bugs removed and is far
superior when it comes to scalability, which is key for a BlueGene system.
While I have successfully build SIESTA 2.0 and 2.0.1 using xlf9.1 f
Dear all,
Does anybody have a GGA pseudopotential and basis set for Sulfur and for
Silver that you could share?
Thank you,
Natalia
--
Natalia Martsinovich
Department of Physics Tel: (+44) (0)20 7848 1315
King's College London Fax: (+44) (0)20 7848 2420
Strand
Dear all,
We are recently trying to compile siesta1.3f1p at the Bluegene in Juelich
(IBM BlueGene/L, Jon von Neumann Institute fur Computing Froschungszentrum
Julich), Germany. The compiler is IBM XL Fortran V10.1. But
the results (the total energies and Fermi energies) of our test
calculations (
There is indeed a bug in the parallel operation of writewave.F. Please go to
http://fisica.ehu.es/ag/siesta-extra/issues.html
to download an interim fix.
Regards,
Alberto
On 6/6/07, Cherry Y. Yates <[EMAIL PROTECTED]> wrote:
Sergey,
Let's get the bottom of this. My mac
Cherry:
Sorry, but despite the appearances, the denchar program is not quite
setup to run in parallel yet. You will need to recompile it in serial
mode (do 'make clean' in the top Src directory first).
Make sure also that you are running version 2.0.1, which fixes a bug
that prevented the progra
dear siesta users,
when i make a successful denchar run to get the required file for plotting
contour of charge density I can only plot on quadrant of the entire
co-ordinate(X=+ve,Y=+ve portion of the co-ordinate system).can anybody provide
me any software to plot the whole co-ordinate for plott
Dear SIESTA developers,
Because denchar is rather slow to generate the .cube files for large systems, I
would like to use the MPI version, and I think it should be very efficient. But
I got the following error:
forrtl: Illegal seek
forrtl: severe (20): REWIND error, unit 5, file stdin
Image
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