Re: [SIESTA-L] Compile problem : redeclared MPI data types

2009-07-03 Thread Junquera Quintana, Francisco Javier
Dear Scott: Please, find enclosed the arch.make you were interested in. I am including both, for the parallel and the serial version. Hope this helps, Javier -Mensaje original- De: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta en nombre de Beckman, Scott P [M

[SIESTA-L] DENCHAR RUNNING ERROR

2009-07-03 Thread Ana Belén Muñoz García
Hi all!I am a beginner on DENCHAR and I am trying to perform a 3D plot of the Wave functions but I obtain the following error message when running it (even for different systems) : forrtl: severe (67): input statement requires too much data, unit 11, file

Re: [SIESTA-L] Compile problem : redeclared MPI data types

2009-07-03 Thread Scott Beckman
Hi, Thank you Javier. The error regarding the Unexpected references of formal parameter was solved by passing the DEF -DGRID_DP. Now I have a compiled version of siesta, but I've not yet tested it. (Cross your fingers!) I have several questions about the flags that are being passed, but I

[SIESTA-L] relativistic corrections

2009-07-03 Thread tim evans
Dear all, Could anyone kindly share the GGA pseudopotential with relativistic corrections for Zn, O, S and N with me. Regards, Tim