Dear mohnish and Prasenjit
Thanks for your good answers ,I have another question :"Is enthalpy of
adsorbtion equals to energy of adsorbtion?"
I want to calculate enthalpy of adsorbtion and your answers are about energy
of adsorbtion.
Regards
Meysam Pazoki
SUT
-- next part
Dear Meysam,
When you do a supercell calculation you do not need to relax the
lattice parameters because the cell vectors perpendicular to the
surface is ficticious in the sense that you simply use a value large
enough so that the periodic images perpendicular to the surface do not
interact with
Dear Meysam,
First you relax the supecell using "relax"
calculation, it will make all the atoms to attain an equilibrium position.
Then adsorb the atom (make it close enough so that your surface is
interacting with the adorbate) and make the "relaax" calculation again. The
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
