Re: [SIESTA-L] about the compiling of Plrho

Dear s.auluck: Thank you for your advices,now I have compiled the plrho successfully.and I can plot the file.RHO with plrho,the display as follows: plrho: cell = 37.7941590.000.00 0.00 18.5949120.00 0.000.00 37.794159 plrho: mesh

[SIESTA-L] mpi error with siesta 2.0.x using intel compilers on infiniband

Hello All, When trying to run simulations using siesta on our new cluster, I am not able to complete the simulations because of mpi errors. I tried both siesta 2.0 and siesta 2.0.1. The compilers are icc and ifort. I tried using scalapack and blacs routines suppplied in intel mkl libraries as well

Re: [SIESTA-L] Problems with frequencies calculation

Dear Zubaer, I made my calculations on the gamma point, because I'm calculating isolated small clusters, do you think that I need to use k-points in this case? I.K. Ortega Quoting zubaer <[EMAIL PROTECTED]>: I would check convergence of the frequency calculation w.r.t k-mesh. Zubaer On

Re: [SIESTA-L] Problems with frequencies calculation

Dear Oleksandr Thank you for your quick answer, I will try 0.005 eV/Ang for the convergence criteria. for MD.FCDispl I use the default that according the manual is 0.04 Bohr is that enough? I.K. Ortega Quoting "Oleksandr Voznyy" <[EMAIL PROTECTED]>: The requirements for the forces are al