[SIESTA-L] siesta in sunfire solaris

2009-02-20 Thread Lamjed debbichi
Dear siesta users i would like to install siesta in sunfire(solaris)v40z we have installed fortran compiler g95; it work well ; but when i try to configure siesta using ./configure we get this message checking for Fortran compiler default output file name... configure: error: Fortran compiler

[SIESTA-L] changes of energy for a system under strain

2009-02-20 Thread Julie Smart
Hello all, I have a question about the changes of the total energy of a system under strain. I have relaxed the system I have first under "Variablecell False" by "MaxForceTol 0.04eV/Ang" and then I turned on the "Variablecell true" and decreased the "MaxForceTol " to 0.01 eV/Ang to have the la

Re: [SIESTA-L] changes of energy for a system under strain

2009-02-20 Thread R.C.Pasianot
Hi Julie, The same happened to us for a metallic system. The cure seems the use of a quite dense k-point grid (like 3K - 4K for the single atom primitive cell) and to keep the M&K grid fixed across the different deformations. Comments from the list appreciated. Regards, Roberto On F

Re: [SIESTA-L] siesta in sunfire solaris

2009-02-20 Thread Lucas Fernandez Seivane
Dear Lamjed I succesfully built siesta in solaris 10 using sun compilers, you can get them at http://developers.sun.com/sunstudio/downloads/index.jsp. Regards On Fri, Feb 20, 2009 at 1:22 PM, Lamjed debbichi wrote: > Dear siesta users > > i would like to install siesta > in sunfire(solaris)v40