[Pw_forum] how to judge movement of HOMO and LUMO

[Rajdeep Banerjee]

Dear Sclauzero  Gabriele,
                                    I looked at the paper you suggested (
http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.101.046405) where it
was said that the "common reference level (phi) " is calculated as the
"cell average of the local potential originating from the ionic
pseudopotentials" which I guess can be calculated from the pseudopotentials
used. Can you suggest any functional form for this calculation of phi ? or
indicate how to generate it from the pseudopotentials used?

As far as I understand, after defining phi, the CBM and VBM can be
described by:


CBM = Ec - phi
VBM = Ev - phi

where Ec and Ev are LUMO and HOMO respectively.

Thank you very much for all the help.

Rajdeep Banerjee
JNCASR,
Bangalore, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140603/75f74ab3/attachment.html>