[SIESTA-L] Siesta on IBM-SP2!

2005-06-30 Thread P. Tarakeshwar
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

Re: [SIESTA-L] Requesting Carbon basis for nanotubes

2005-06-30 Thread Mousumi Upadhyay Kahaly
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

Re: [SIESTA-L] visualizing STM images generated by siesta and plstm

2005-06-30 Thread Carlos Reis
Hi Another possibility (free and quite good) is xd3d: http://www.cmap.polytechnique.fr/~jouve/xd3d/index.php Hope this helps. Best regards, Carlos.

Re: [SIESTA-L] visualizing STM images generated by siesta and plstm

2005-06-30 Thread Pablo Ordejon
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