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surface energy

From: ha sa <ha_sadi@yahoo.com>
To: forum@abinit.org
Subject: surface energy
Date: Mon, 22 Jan 2007 04:26:45 -0800 (PST)
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Dear abinit users,
I calculated the surface energy for the three low
index surfaces for fcc transition metal ,the usual
results is to get the highest surface energy for 110
surface(most open structure) and the lowest for 111
surface (most close packed) my results are quite
normal except the following
unrelaxed S.E. relaxed S.E.
110 3.19 2.95
100 3.06 2.98
the unrelaxed surface energy is according to the
normal picture of fcc metal,but the relaxed surface
energy of 110 surface is slightly smaller than that of
100 surface.
the above results were obtained using GGA, the
experimental surface energy for an average Ir surface
is 3.00 J/m^2. similar behavior is obtained usind LDA.

I attached my input file for both surfaces.
What could be the source of this behavior?
thanks in advance.

Hanan

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Attachment: t100.in
Description: 1673630566-t100.in

Attachment: t110.in
Description: 1165430791-t110.in

surface energy, ha sa, 01/22/2007