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[TORRENT Marc <marc.torrent@cea.fr>]

Emmanuel Arras a écrit :
> 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. 
Etot and etotdc are equal when SCF cycle is strongly converged.
But there, in your case, there must be an error; it can be a new buggy 
developpement (for which people did not test the etot-etotdc comparison)...
You gave too few informations to help us to make an opinion.

> Why would that be? Could it be the pseudo?
no, it can't !


Marc


> 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
>
> /