Dear Paolo and other forum's members, I heard there is a method call "Rigid Band Approximation"(RBA). In order to shift Fermi level to conduction band or valence band in semiconductor, does it make sense just set "nelec" parameter only ?
max PhD candidate Physics department, National Taiwan University, Taiwan. --- Paolo Giannozzi <giannozz at nest.sns.it> ?? > On Monday 24 December 2007 12:11, oulihui666 wrote: > > > I intend to ask wheather I could add a extra > electron and +1 charge > > simultaneously? > > you can add an extra electron by setting variable > "nelec" to the desired > charges. The code will automatically add a > neutralizing background (it > must! the energy of a charged supercell is > infinite). In practice, the energy > is calculated as usual, but the divergent terms will > be calculated as if > the system was neutral. For a molecule the energy so > obtained will > converge for increasing size of the supercell to the > true energy of the > charged molecule; there are various tricks to > speedup the convergence > (e.g. the Makov-Payne correction). Formation > energies of charged defects > can also be calculated but it is a more tricky > business. > > By the way, all this has been explained 2n+1 times. > > Paolo > -- > Paolo Giannozzi, Democritos and Udine University > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > _____________________________________________________________________________________ ??????Yahoo!??????2.0? http://tw.mg0.mail.yahoo.com/dc/landing
