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[aromero@qro.cinvestav.mx]

 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

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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