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<div class="moz-cite-prefix">if it is a cell with just a few atoms
it's strange<br>
how much is the energy of the isolated pseudo-atom when running
ld1 ?<br>
<br>
if something is wrong une possibility is that the pseudo has a
ghost... <br>
where does the Eu pseudo comes from ? have you tried to make a
test for ghost using ld1 ?<br>
<br>
stefano<br>
<br>
<br>
<br>
On 07/01/2012 05:23 PM, David Furman wrote:<br>
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<blockquote cite="mid:007f01cd579d$894561c0$9bd02540$@com"
type="cite">
<pre wrap="">Dear users,
I am new to Quantum Espresso and still in the stages of learning. I
calculated the total energy (SCF) of Europium oxide (cubic) at the
experimental
lattice length and at additional shorter lengths to get the equation of
state of the material.
The energies after each calculation are in the range of -1775 - (-1774) Ry,
which I believe is out of range and indicate probably something is wrong.
I have checked the unit cell appearance with xcrysden and it looks fine.
I've never met a system with energy low as on the order of minus a few
thousand Rydbergs. (I would expect something between 1-50 Rydbergs)
Has anybody encountered such a problem ? Anyone has a clue ? I'd be happy to
get some help .
Thanks
David Furman, Graduate Student | Fritz Haber Research Center for
Molecular Dynamics, The Hebrew University of Jerusalem | +972-8656-8909
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