Dear Paolo, in fact you're right. Yesterday I searched through the subroutine, and got (roughly) what I needed to know. The row incuding the "slice number" should be the calculated wrkf (using the total electrostatic potential) and its variance, the following row are the workf without XC and its variance. A bit uneasy format to plot, maybe. I also struggled a bit to plot along an axis other than z (I preferred to rotate the cell...). Then there will be further questions about the reliability of the workfunction of a metal slab+organic adsorbate... but for the moment I prefer get the basics going. Sorry for the thread: sometimes you feel it's easier to ask the forum rather than investigating subroutines! :-) Thanks, Giacomo
Quoting Paolo Giannozzi <giannozz at democritos.it>: > > On Jul 14, 2008, at 14:09 , glevita at units.it wrote: > >> I have some doubts about the file .workf produced in post-processing >> operations. > > please look into file PP/work_function.f90 (file .workf is unit 17), > clarify > your doubts, and most important: report what you discover > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
