On Mon, 2014-12-22 at 12:37 -0600, Sai Kumar Ramadugu wrote: > Dear PWSCF Users, > > > I am running a calculation Aluminum based nanoparticle and I want to > calculate the PDOS for this structure (consists of Al, O and H). We > suspect some d mixing using other code (DMol3). I wanted to generate > the PDOS for this structure and no matter which Al pseudopotential I > used, there are no d states in PDOS calculation.
"no matter" as long as you use a PP for Al containing no d atomic states. It is also possible to manually add atomic d states from an atomic calculation to the <PP_PSWFC> tag Paolo > I tried to download pslibrary1.0.0 and tweak the Al.in file so that I > could generate the PDOS with d states for PDOS, but was unsuccessful. > Any suggestions are welcome. > > > Thanks for your time. > > Regards > Sai > > > -------------------------------------- > Sai Ramadugu > Department of Chemistry, > University of Iowa > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
