[SIESTA-L] How to optimize the bulk with SIESTA

Dear Sir, I like to optimize the BaTiO3 bulk in Cublic phase. However, the MD.TypeOfRun CG was not converged with MD.NumCGsteps 500. Furthermore, I checked that the output file to find the message, siesta: System type = molecule. Did it be right? My object is to verify the BaTiO3 phonon

Re: [SIESTA-L] Siesta on Linux -- Is it possible?

Hi to all It is completely posible, in fact the Oviedo group uses it a lot on a 12 PCs cluster (Pentium 4, ethernet100). As a lot of people has noted here, you have to take care to compile all the libraries properly (BLAS, LAPACK, SCALAPACK). As other people has previously told, if you really