Atomization energy calculation in VASP.

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Bikash Patra
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Atomization energy calculation in VASP.

#1 Post by Bikash Patra » Thu Nov 16, 2017 2:29 pm

Dear vasp users,

Recently I am trying to calculate the atomization energy of G-2 test set using vasp and try to match
the result with the following paper http://aip.scitation.org/doi/pdf/10.1063/1.1926272.

Generally atomization energy is calculated as the energy difference between the molecule and its individual constituents.
For individual atom calculation the vasp will output almost zero energy because of that result with respect to the energy
at which pseudopotential is calculated. I have tried H2O molecule. I have attached INCAR, POSCAR and KPOINTS files.
At OUTCAR it gives energy 14.22 ev.

Could any one please help me how to find out atomization energy here?

INCAR:
PREC = Normal
ISMEAR = 0
SIGMA = 0.002
GGA = PE

POSCAR:
H2O
1.00
20.000 0.0000 0.00000
0.000 20.000 0.00000
0.000 0.000 20.0000
1 2
cart
.000000 .000000 .119262
.000000 .763239 -.477047
.000000 -.763239 -.477047

KPOINTS:
Monkhorst Pack
0
Monkhorst Pack
1 1 1
0 0 0


Thanks,
Bikash.

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