Dear all, I was trying to calculate the workfunction for Cu(100) surface. When I plotted the planar average of Vbare+VH as a function of z, I found that Vbare+VH at some points is higher than Vbare+VH at the vacuum level. I have attached the file (planar-average-pbedrrkjus.pdf). I am also attaching the input file Cu100.in. Does this mean that the pseudopotential (Cu.pbe-d-rrkjus.UPF) is wrong? Why does it behave like this?
When I do the same calculation with Cu.pbe-n-van_ak.UPF pseudopotential, then I get a reasonable graph (planar-average-pbevanak.pdf). Any suggestions/explanations would be greatly appreciated. Thank you. -- 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/20110328/5c8596a2/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: planar-average-pbedrrkjus.pdf Type: application/pdf Size: 8268 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110328/5c8596a2/attachment-0002.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: planar-average-pbevanak.pdf Type: application/pdf Size: 7900 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110328/5c8596a2/attachment-0003.pdf -------------- next part -------------- A non-text attachment was scrubbed... Name: Cu100.in Type: application/octet-stream Size: 741 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110328/5c8596a2/attachment-0001.obj
