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 & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121121/e6847eb5/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: bfgs-hard.in Type: application/octet-stream Size: 652 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121121/e6847eb5/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: O_pol.in Type: application/octet-stream Size: 523 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121121/e6847eb5/attachment-0001.obj
