The ABINIT Users Mailing List ( CLOSED )

[xenophon.krokidis@scienomics.com]

 Dear Rye,

To start with, what is the space group you expect? It seems to me that you cell is too small.

Xenophon

---- Envoyé avec BlackBerry® d'Orange ----

---

From: Rye Terrell <ryeterrell@ryeterrell.net>

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