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[Emmanuel Arras <emmanuel.arras@cea.fr>]

Hello all,
  I am using abinit with paw and I am getting strange total energies for a simple 8 Germanium atoms on a diamond lattice computation : Etotal and Etotal (DC) are completely different. Why would that be? Could it be the pseudo?
Thanks

Emmanuel ARRAS



Here is what I get ( The results are well converged, <e-8 ).

 Components of total free energy (in Hartree) :

    Kinetic energy  =  1.17111539934157E+02
    Hartree energy  =  3.14320558619736E+02
    XC energy       = -9.14828969648226E+01
    Ewald energy    = -4.03402072037406E+02
    PspCore energy  =  1.63251069409665E+01
    Loc. psp. energy= -7.85367608365186E+02
    Spherical terms =  9.18907825835712E+01
    >>>>>>>>> Etotal= -7.40604589288985E+02

 "Double-counting" decomposition of free energy:
    Band energy     = -6.91266218318575E+01
    Ewald energy    = -4.03402072037406E+02
    PspCore energy  =  1.63251069409665E+01
    Dble-C XC-energy= -2.88542171104060E+02
    Spherical terms = -1.72723062301667E+02
    >>>> Etotal (DC)= -9.17468820334024E+02