[Pw_forum] V_tot potential curve of vdw-DF is not smooth away from nuclei
renpj at dicp.ac.cn
Fri May 4 10:21:02 CEST 2012
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.
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