<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div><br></div><div><br>On 17 Aug 2016, at 10:40, Rolly Ng <<a href="mailto:rollyng@gmail.com">rollyng@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div>
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<p>Dear QE experts,</p>
<p>I read about molecule deformation energy in the following
article, I believe it was computed with VASP.</p>
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DFT studies of the bonding mechanism of 8-hydroxyquinoline and
derivatives on the (111) aluminum surface.<br>
DOI:10.1039/C5CP03095A<br>
<br>
The molecule deformation energy was defined as as, E(deform mol) =
E(mol/ads) - E(mol/vac).<br>
where E(mol/vac) is the total energy of the free molecule in vacuum,
and E(mol/ads) is the total energy of the isolated molecule at the
geometry after adsorption.<br>
<br>
My question is how to get E(mol/ads) of the molecule from the full
system? </div></blockquote><div><br></div>You can't.<div><br><div>Stefano </div><div><br><blockquote type="cite"><div>I have searched the .out file for "energy" but I canto find
energy of individual atoms in the full system so I cannot do any
summation like sumpdos.x?<br>
<br>
Can anyone help?<br>
<br>
Thank you,<br>
Rolly Ng<br>
<pre class="moz-signature" cols="72">--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538</pre>
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