First of all, thank you so much for your replies.
One more question: in the pbedrrkjus plot, there are maxima at the location of each atomic layer whereas the pbevanak plot has minima. What would cause this? Is it a problem? Both the calculations were done using exactly the same parameters but different pseudopotentials. I get the following values for workfunctions. Cu.pbe-d-rrkjus.UPF ---> 3.956405463 eV Cu.pbe-n-van_ak.UPF ---> 4.042282570 eV Experimental value ---> 4.59 eV I know that DFT-GGA calculations can underestimate the workfunctions of metal surfaces, but are these acceptable values (almost a 14% error)? Thank you again for all your help. -- Izaak Williamson Research Assistant Physics Department Boise State University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110330/6319f69a/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: planar-average-pbedrrkjus.pdf Type: application/pdf Size: 8682 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110330/6319f69a/attachment-0002.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: pbedrrkjus.in Type: application/octet-stream Size: 741 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110330/6319f69a/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: planar-average-pbevanak.pdf Type: application/pdf Size: 8449 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110330/6319f69a/attachment-0003.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: pbevanak.in Type: application/octet-stream Size: 741 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110330/6319f69a/attachment-0003.obj
