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. 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
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