Hello, I'm currently running in two different computers with different architecture, in the first one I compile SIESTA (2.0) with pathf90-2.4 and in the second one I use XLF compiler. In the tests I've carried out I get the same ion-ion energy. At the end of the DM self-consistency the differences between the KS energies are smaller than 0.0001eV for a unit cell with 200 atoms. The energy decompositions at the end of the calculation are:
PATHSCALE siesta: Program's energy decomposition (eV): siesta: Eions = 245132.475358 siesta: Ena = 39351.839523 siesta: Ekin = 77436.202713 siesta: Enl = -12953.612720 siesta: DEna = -995.146692 siesta: DUscf = 349.061950 siesta: DUext = 0.000000 siesta: Exc = -25160.628876 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -167104.712268 siesta: Etot = -167104.759460 siesta: FreeEng = -167104.776263 XLF siesta: Program's energy decomposition (eV): siesta: Eions = 245132.475358 siesta: Ena = 39351.839523 siesta: Ekin = 77436.199200 siesta: Enl = -12953.597044 siesta: DEna = -995.156071 siesta: DUscf = 349.059390 siesta: DUext = 0.000000 siesta: Exc = -25160.629066 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -167104.712268 siesta: Etot = -167104.759427 siesta: FreeEng = -167104.776231 On Fri, May 9, 2008 at 11:41 AM, Dipl.-Phys. Philipp Plänitz <[EMAIL PROTECTED]> wrote: > Hello, > > we found a bug where compiling Siesta-2.0 [1] with pathf90-3.1 results > in a wrong values for the ion-ion energy and ion-electron energy. > > Convergence is normal (same number auf steps and so on) and also the > result for electron-electron interaction is correct. So we think > the Self Constance Procedure and Wave Functions are correct. > > We compared the result with binaries produced by gnu compiler and intel > one. This bug only happens for the pathscale compiler. Does anybody > seen this bug also? > > The behaviour is for serial and mpich version the same. > > Please find the make-file attached - is there an error in the way > we did the compilation with pathscale? > > Somehow .. in the first mail body was missing ... sorry for this! > > MfG > Plänitz > -- ----------------------------------------------------------- Pablo Aguado Puente [EMAIL PROTECTED] ------------------------------------------------------------
