Dear PWSCF users I want to calculte the enthalpy of adsorbtion of o2 molecule on the surface of a ZnO.Can i use variable cell relaxation for the supercell and use the enthalpy that printed in output file? I can also run a series of scf jobs with different cell volumes,and then calculate the pressure of system from E-V diagram and then calculate enthalpy by H=E+PV from my data.Is it also true?
Thanks Best Regards Meysam Pazoki SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101014/05c43a74/attachment.htm
