Dear Paolo, After your email, I checked to see how this can be added. The ld1ps.wfc has the values for 3s, 3p in the case of Al and those are printed in the <PP_PSWFC> tag in a four column format. If I just do a all electron calculation with iswitch=1, then the ld1.wfc prints the 3d but that calculation will not generate the ld1ps.wfc from which the 3d atomic states would be written to the pseudopotential file.
How can I manually add the atomic d states to the <PP_PSWFC>? If there is something that I dont understand, I am willing to read more to implement it. Please point me! Thanks for your time again! Regards Sai Ramadugu On Mon, Dec 22, 2014 at 3:34 PM, Paolo Giannozzi <[email protected]> wrote: > 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 ----------------------------- Sai Ramadugu Department of Chemistry, University of Iowa.
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