[SIESTA-L] How can I get the Parallel version!?

Hallo Friends!? It maybe a dummy question ... but... Is the distribution 2.02 only for serial calculations or the parallel version is already included in the code and I just need to find the right way to compile it?! Thx everybody

[SIESTA-L] basis size problem

Dear siesta users, when I try to specify basis size TZDP I get the following error message: size_name: incorrect basis-size option specified, active options are: SZ, SZP, DZ, DZP, and STANDARD How can I activate TZDP? It is explicitly mentioned in The Siesta method for ab initio order-N

Re: [SIESTA-L] basis size problem

all bases above DZP you have to specify manually with the %block PAO.Basis Here is an example of TZTP from recent post in this archive %block PAO.Basis Fe 3 n=40 3 P 3 8.0 0. 0. n=41 3 P 3 8.0 0. 0. n=32 3 P 3 8.0 0. 0.

[SIESTA-L] Electrostatic potential calculated by Siesta

Dear Siesta users, I have a few questions for your collective wisdom. I am trying to calculate the electrostatic potential inside a pourous solid for the purposes of feeding that potential into a Monte Carlo adsorption simulation program. I have written a program to read the *.VT and *.VH

Re: [SIESTA-L] How can I get the Parallel version!?

Hi, With a successful compilation, you'll get a parallel version, that is, you need to find a right way to compile distribution 2.02 for parallel executable binary. Good Luck On Wed, Mar 11, 2009 at 7:33 PM, N H neyh...@gmail.com wrote: Hallo Friends!? It maybe a dummy question ... but...