I am trying to run "SIESTA" in parallel on a IBM SP2 machine (compiled
with -q64 option). The program works well for small systems. However
when the the systems are large, the program exits out immediately after
the first scf step with the error message "1525-108 Error encountered
while attempt
Hi,
The folowing was found to be a good basis for CNT calculations.
%block PAO.Basis
C3 -0.0671
02 E 37.7993 5.9570
7.352112184405684.86544155511571
1.001.00
12 E 37.1931 3.4222
7.67179628290414
Hi
Another possibility
(free and quite good) is xd3d:
http://www.cmap.polytechnique.fr/~jouve/xd3d/index.php
Hope this helps.
Best regards,
Carlos.
Fedwa:
You can use any program that draws surfaces from x,y,z data.
One possibility is gnuplot, but it requires some knowledge
or dedication to learn the command languaje of the program
to be able to plot surfaces.
Another possibility (for Windows) is Surfer. This is
comercial software, and quit
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