Re: [SIESTA-L] writing the wavefunction

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

Re: [SIESTA-L] siesta compilation at bluegene

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

[SIESTA-L] pseudopotential and basis set for S and Ag

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

[SIESTA-L] siesta compilation at bluegene

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 (

Re: [SIESTA-L] writing the wavefunction

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

Re: [SIESTA-L] mpi denchar won't work

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

[SIESTA-L] contour plot

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

[SIESTA-L] mpi denchar won't work

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