How can i calculate cohesive evergy?

Posted on : December 18, 2013 (Wed) 17:29:22

by DoDo

I want to know how i can find cohesive energy of a alloys form output file of KKR.

[Re:01] How can i calculate cohesive evergy?

Posted on : December 18, 2013 (Wed) 18:12:38

by DoDo

I knew there's a topic about this problem but language was Japanese while i don't know japanese. So i need a english answer

[Re:02] How can i calculate cohesive evergy?

Posted on : March 16, 2014 (Sun) 21:45:17

by Koji Kobashi

If I remember correctly, the cohesive energy is not calculated. However, the total energy is listed at the end of the GO output file.

[Re:03] How can i calculate cohesive evergy?

Posted on : July 22, 2014 (Tue) 13:23:21

by Koji Kobashi

The energy below can be calculated, but this is not the cohesive energy you are asking. Thus, below is just for your reference:

Enthalpy of formation = Total energy of alloy ABC - Total energy of A - Total energy of B - Total energy of C

Note the concentrations of each component, A, B, and C.