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

Indeed it seems to work with the 5.4.4 (on platine calculator). I will 
try and use it on my cluster.
Thanks.

Emmanuel ARRAS

TORRENT Marc a écrit :
> What's the result with the official version of Abinit ? (v5.4.4)
>
> Marc
>
>
> Emmanuel Arras a écrit :
> > sorry for the lack of information. Here is the full output, the log, 
> > and the input. WARNINGS signal a high value in the matrix, but not 
> > that high, and this high value is due to the pseudo.
> > Thanks
> >
> > Emmanuel ARRAS
> >
> >
> > TORRENT Marc a écrit :
> > > 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
> > > >
> > > > /