[Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell

[meysam pazoki]

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
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