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[abinit-forum] help with abinit input

From: Rye Terrell <ryeterrell@ryeterrell.net>
To: forum@abinit.org
Subject: [abinit-forum] help with abinit input
Date: Thu, 17 Sep 2009 15:00:06 -0500
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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

[abinit-forum] help with abinit input, Rye Terrell, 09/17/2009
- Re: [abinit-forum] help with abinit input, aromero, 09/17/2009
  - Re: [abinit-forum] help with abinit input, matthieu verstraete, 09/18/2009
- Re: [abinit-forum] help with abinit input, xenophon . krokidis, 09/17/2009