COHESION ENERGY

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noro
Posts: 7
Joined: Mon Sep 15, 2014 11:47 am

COHESION ENERGY

Post by noro » Thu Oct 18, 2018 4:40 pm

Hi,
Dear users and developers,
I want to calculate the COHESION ENERGY for the Zr atom and then compareit with that in bibliography, the equation is:
Ecoh (Zr) = Etotal (Zr isolated atom) - Etotal (Zr cristal]
My question is: how will do with the "acell" and "natom" parameters in the "input file" for both cases: 1- isolated atom, 2- crystal?
Another way of my question: is the volume of the two systems is the same and the number of atoms is different where i’ve one atom in 1st case and several atoms for the 2nd case?
Should we do the relaxation for both cases (ionmov = 2) or not necessary (ionmov = 0) ?
Sincerely.

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