[Pw_forum] Total energy of adsorbed molecule in a full system

[Rolly Ng]

Dear QE experts,

I read about molecule deformation energy in the following article, I 
believe it was computed with VASP.

DFT studies of  the bonding mechanism of 8-hydroxyquinoline and 
derivatives on the (111) aluminum surface.
DOI:10.1039/C5CP03095A

The molecule deformation energy was defined as as, E(deform mol) = 
E(mol/ads) - E(mol/vac).
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.

My question is how to get E(mol/ads) of the molecule from the full 
system? I have searched the .out file for "energy" but I cannot find 
energy of individual atoms in the full system so I cannot do any 
summation like sumpdos.x?

Can anyone help?

Thank you,
Rolly Ng

-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

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