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.
COHESION ENERGY
Moderators: fgoudreault, mcote
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 8 builds.
For a video explanation on how to build Abinit 7.x 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 V-like button on its upper-right corner to accept it.
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 8 builds.
For a video explanation on how to build Abinit 7.x 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 V-like button on its upper-right corner to accept it.