Robert, It is absolutely possible to do this, the total energy is printed a few times when the run ends. To calculate single point energy, use:
MD.TypeOfRun cg MD.NumCGsteps 0 So that atoms are frozen in place, then once the run is finished either look for a "siesta: total Energy" line in the output file, or you can use grep to look for the specific line in the file. Try: >> fgrep "siesta: FreeEng" if you want the free energy or >> fgrep "siesta: Etot" for the total energy (in many instances, they will be the same). The grep command used this way will return two values, the first is the (unconverged) total energy from the beginning of the run, and the second is the converged energy at the end of the cg/scf loop. Towards the end of the output file, you can also find lines like these: siesta: Final energy (eV): siesta: Band Struct. = -28113.082516 siesta: Kinetic = 62511.903467 siesta: Hartree = 1851209.928718 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -19076.142766 siesta: Ion-electron =-3768244.293672 siesta: Ion-ion = 1753136.700291 siesta: Ekinion = 0.000000 siesta: Total = -120461.903961 Where the energy is partitioned into all of its components. You have to carry the calculation through to completion, either by satisfying some atomic force convergence condition or a maximum of conjugate gradient steps to get this information, so you won't see it if you are interrupting the calculation somehow. Best of luck, Abraham Hmiel Katherine Belz Groves Fellow in Nanoscience Xue Group, College of Nanoscale Science and Engineering at SUNY Albany On Tue, Oct 4, 2011 at 7:53 AM, <[email protected]> wrote: > Hello SiestaUsers, > > I'm new member of SiestaUsers family. I have one small question, > is it possible to calculate only single point (electronic) energy with > siesta ... . In my output I can see also gradients, but I would like to > calculate only energy. > > Thanks in advance. > > Best Regards > > Robert Sedlak > > > > >
