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[abinit-forum] Tutorial 1.5: how is the atomisation energy calculated?

From: Rob <spamrefuse@yahoo.com>
To: abinit <forum@abinit.org>
Subject: [abinit-forum] Tutorial 1.5: how is the atomisation energy calculated?
Date: Sat, 13 Jun 2009 08:37:40 -0700 (PDT)
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Hi,

At the end of Tutorial 1.5 is the calculation of the atomisation energy,
but I can't figure out how this is calculated:

----------------------------------------------

The total energy is
etotal -4.7010531520E-01

while the total energy of the H2 molecule is (see test 13):
etotal -1.1058360644E+00

The atomisation energy is thus 0.1656 Ha.
----------------------------------------------

Isn't the atomisation energy given by the difference between the two
etotals? Then where does the number 0.1656 Hartree come from?
I suppose the two etotals here are in Hartree.

Maybe the Tutorial could be a bit more explicit here about how the
atomisation energy is actually calculated?!!?

Rob.

[abinit-forum] Tutorial 1.5: how is the atomisation energy calculated?, Rob, 06/13/2009
- Re: [abinit-forum] Tutorial 1.5: how is the atomisation energy calculated?, Aldo Humberto Romero, 06/13/2009