COHESION ENERGY

HPC, IBM, Mac OS, Windows, ...

Moderators: jbeuken, gmatteo, Jordan

Forum rules
Please have a look at ~abinit/doc/config/build-config.ac in the source package for detailed and up-to-date information about the configuration of Abinit builds.
For a video explanation on how to build Abinit for Linux, please go to: http://www.youtube.com/watch?v=DppLQ-KQA68.
IMPORTANT: when an answer solves your problem, please check the little green button on its upper-right corner to accept it.

COHESION ENERGY

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

Return to Platform specific questions

Who is online

Users browsing this forum: No registered users and 1 guest