Dear all, I have drawn the V_tot potential curve of vdw-DF and found that it is not smooth away from nuclei as expect. I also test LDA and PBE functional with same psudo potential and same parameters, no such phenomenon was found. I don't know whether it is a problem of vdw-DF or the method implemented in QE?
The picture is attached which is V_tot and V_bare curve for carbon nanotube. Thanks. Pengju Ren -------------- next part -------------- A non-text attachment was scrubbed... Name: plot.png Type: image/png Size: 36487 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120504/ae4dc713/attachment-0001.png
