Dear Meysam,<div> 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 energy that you get from latter step subtract the "former energy of the supercell+energy of the isolated adsorbate"..This difference should give the adsorption energy. In fact I have not done any adsorption calculations but intuitively what I have said seems correct to me.<br>
<br><div class="gmail_quote">On Thu, Oct 14, 2010 at 5:08 PM, meysam pazoki <span dir="ltr"><<a href="mailto:m_pazoki@physics.sharif.edu">m_pazoki@physics.sharif.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear PWSCF users<br> <br>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?<br>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?<br>
<br>Thanks<br>Best Regards<br><font color="#888888">Meysam Pazoki<br>SUT<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>
IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------<br>
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