Dear Elliot Are you following the steps (pw.x, pp.x, average.x) explained in your_path_to_QE/5.1/PP/examples/WorkFct_example to obtain the slab work function? Remember that the results contained in the average.x output are in Ry a.u. HTH Giuseppe
Giuseppe Mattioli ISM-CNR Italy Quoting Elliot Menkah <[email protected]>: > Hello Everyone, > I'm trying to calculate the work function of a pure slab as such I'm > computing for the vacuum potential. > When I run my scf calculation and compute the vacuum potential, I get > very small values for the vacuum potential. I get a vacuum potential of > about 0.8 eV and a fermi energy of -0.234. which seems not to make sense. > > Please finds attached the input file for the self consistent field(scf) > calculation. > > Could there be anything wrong with the system please. > Do I have to include or account for dipole correction? And how please. > All contributions are welcome. > Thank you. > > > Warm Regards, > > Elliot > > -- > Elliot S. Menkah > Research Student - Computational Chemistry/ Computational Material Science > Theoretical and Computational Chemistry > Dept. of Chemistry > Kwame Nkrumah UNiversity of Sci. and Tech. > Kumasi > Ghana > > Tel: +233 243-055-717 > > Alt Email: [email protected] > [email protected] -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
