Maybe it is neither a poor pseudo potential choice nor a bug or user error.
Using for example Au.pbe-mt_fhi.UPF I get Fermi level ~ 3.30 eV vacuum level ~ 8.48eV with a plot similar to what you attach in a follow-up e-mail. That corresponds to a ~ 5.17 gold work function, not that far from literature results, see, e.g., PHYSICAL REVIEW B 80, 235407 2009 . Take care of slab thickness convergence issues as well as of the fact that a more accurate calculation might require a bulk crystal calculation, see details in the above reported reference. Giovanni > On 21 Apr 2016, at 17:57, Hepplestone, Steven <[email protected]> > wrote: > > Dear all, > > I am having difficulties with calculating the work function of various metals > (Au and Pt in particular) using the X.pbe-mt_fhi.UPF and X.pbe-n-nc.UPF > pseudo potentials. Unlike in the example in WorkFct_example in PP I am > regularly getting a positive Fermi energy and a vacuum level which is lower > than the average level for the potential of the atoms. Is this a case of > poor pseudo potential choice, a bug or user error? > > Any advice would be appreciated, > > Kind regards > > Steven > > > Dr. Steven Hepplestone > Physics > University of Exeter > Stocker Road > Exeter > EX4 4QL > Ext.: +44 (0)1392 723048 > Int.: 3048 > > <Au_cubic_PS2.in><Au_cubic_PS2.pp>_______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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