Dear Abraham Hmiel, thank you very much for reply, but I have tried it and it is somehow not working ... I still can see calculated gradients in my output file.
I'm sending parts of my input and output files ... hope it will help you to answer me Best Regards Rob input: SystemName ala benchmark SystemLabel UU NumberOfAtoms 121 NumberOfSpecies 9 MD.TypeOfRun CG MD.NumCGsteps 0 %block ChemicalSpeciesLabel 1 6 C 2 1 H 3 7 N 4 8 O 5 16 S 6 -6 Cg 7 -1 Hg 8 -7 Ng 9 -8 Og %endblock ChemicalSpeciesLabel LatticeConstant 1.00 Ang %block LatticeVectors 60.00 0.000 0.000 0.000 56.00 0.000 0.000 0.000 52.00 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 24.350 25.511 11.899 1 23.694 25.640 10.527 1 24.420 25.843 9.543 4 24.624 24.471 12.075 2 23.651 25.839 12.669 2 25.245 26.132 11.933 2 22.403 25.535 10.514 3 21.544 25.599 9.350 1 20.360 26.557 9.488 1 19.824 26.699 10.639 4 20.954 24.151 9.137 1 20.028 24.048 7.933 1 22.175 23.363 9.006 4 21.973 25.416 11.420 2 22.068 25.899 8.442 2 20.406 23.884 10.040 2 ... 25.857 26.569 4.724 7 24.371 28.369 8.376 8 24.360 29.512 9.317 6 24.424 27.435 8.757 7 25.360 29.942 9.379 7 24.050 29.168 10.304 7 23.661 30.269 8.960 7 %endblock AtomicCoordinatesAndAtomicSpecies MeshCutoff 100. Ry DM.MixingWeight 0.20 DM.NumberPulay 4 SpinPolarized false xc.functional GGA xc.authors PBE SolutionMethod diagon MaxSCFIterations 50 MeshSubDivisions 4 output: siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -6488.578017 siesta: Etot = -6488.582117 siesta: FreeEng = -6488.582117 siesta: Final energy (eV): siesta: Kinetic = 4646.640512 siesta: Hartree = 34790.552843 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -1880.049443 siesta: Ion-electron = -73659.976920 siesta: Ion-ion = 29614.250890 siesta: Ekinion = 0.000000 siesta: Total = -6488.582117 siesta: Atomic forces (eV/Ang): siesta: 1 -0.658910 0.096442 -0.361758 siesta: 2 4.423454 0.483187 -0.487542 siesta: 3 -0.462609 0.248633 -0.407234 siesta: 4 0.151969 -0.568105 0.148233 siesta: 5 -0.216366 0.102353 0.696090 siesta: 6 0.381259 0.245431 -0.129426 siesta: 7 -3.483028 0.292558 -0.295695 siesta: 8 -1.172083 -1.017509 0.040193 siesta: 9 0.180361 -0.404742 4.428685 siesta: 10 0.856933 -0.313271 -2.190146 siesta: 11 1.750654 0.320628 -0.869240 siesta: 12 0.610253 0.013602 0.626675 siesta: 13 -0.827303 0.988147 0.057831 ------------------------------------------------------- > 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 >> >> >> >> >> >
