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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