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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

-80 Ha is a perfectly reasonable total energy for the common
pseudopotentials found in the web site. Aldo is also correct that the
absolute value of the energy is formally meaningless, only diffrences
are valid. In PAW this is slightly less true (and the energies are
much larger because they contain core state contributions): the
energies are closer to absolute all-electron style values.

Matthieu

On Thu, Sep 17, 2009 at 10:24 PM,  <aromero@qro.cinvestav.mx> wrote:
> Dear Rye
>
> How do you know the energy is incorrect? Remember that energies in a
> pseudopotential calculation are used when you compare them with something
> else and you get differences. Absolute value depend on the pseudo, the
> exchange correlation, the basis set, etc
>
> Did you check you get the right symmetry group?
>
> Cheers
>
> Aldo
>
> Enviado desde mi oficina móvil BlackBerry® de Telcel
>
> ________________________________
> From: Rye Terrell
> Date: Thu, 17 Sep 2009 15:00:06 -0500
> To: <forum@abinit.org>
> Subject: [abinit-forum] help with abinit input
> Hi everyone,
>
> I run the following input file through the abinis executable:
>
> ecut 268 eV
> nstep 10
> toldfe 1.0d-3 eV
>
> acell 3.843479 3.843479 3.843479 angstroms
> rprim 1 0 0  0 1 0  0 0 1
> ntypat 2
> znucl   1 77
> natom 6
> typat  2 2 2 2 1 1
> xangst  0.192173926625 0.192173926625 0.192173926625
>         0.192173926625   2.1139131929   2.1139131929
>           2.1139131929 0.192173926625   2.1139131929
>           2.1139131929   2.1139131929 0.192173926625
>         0.330133922984  1.97581998601 0.330339691348
>          3.05034388421  3.09920533477  3.05037017781
>
> The etotal I find in the output file cannot possibly be correct for this HIr
> system (about -2000 eV).  Does anyone see anything obviously wrong with my
> input file?
>
> I'm using the TM pseudopotentials found on the abinit website here:
> http://www.abinit.org/downloads/psp-links/psp-links/lda_tm
>
> Thanks for any help!
>
> -Rye
>
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Phone : +32 4 366 37 50
Fax   : +32 4 366 36 29

Mail : matthieu.jean.verstraete@gmail.com