[Pw_forum] binding energy

[Lorenzo Paulatto]

I've attached two input files I used to compute the total energy of Oxygen
molecule and of isolated Oxygen atom, just do the difference to get the
binding energy. You'll need to suit it to your case, in particular choose a
pseudopotential and test convergence.

Be warned that Quantum-ESPRESSO is not photoshop, i.e. you cannot just play
around with parameters until you get something you like. You should
understand the meaning of every variable in the input in order to learn
something new. Refer to the user manuals in directory PW/Doc.



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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