I'm sorry to keep this thread alive so long but I'm confused. When I use 'pw_export.x' to obtain wavefunctions for my PAW system, what is it exactly that is being produced, if it is not the "full" wavefunction? Although these are not the "full" wavefunctions, could I still use them to compare the bulk and slab systems by manual projection between the two (via Matlab; I have my own code)? Modifying the existing 'pp.x' code to give only the wavefunctions sounds beyond my ability level; I am very unfamiliar with fortran. I appreciate the suggestion though, I would like to one day be able to add/modify some of the Quantum Espresso code for my own needs, but I don't see myself being able to do that for a long time (what you all do is very impressive).
Thank you, Hank Seeley University of Oregon, Chemistry Department On 2016/04/17 23:54, Paolo Giannozzi wrote: > On Sat, Apr 16, 2016 at 10:43 PM, Holzwarth, Natalie <[email protected]> > wrote: > >> There is a program called plotpaw.f90 that seems to output the full >> PAW density on a grid of points in real space. Is this close to >> what you want to do? In any case, I never used this program and >> the top says "experimental and incomplete program ...". Perhaps >> Paolo might clarify this? > > "experimental" because it is not thoroughly tested (but as far as I > know it works), "incomplete" because it only computes the all-electron > charge density on a line of points in real space. One might use code > "pp.x" to plot the PAW charge density in 3D, but a very dense FFT grid > is required to have a decent representation. Extending the codes to > wavefunctions shouldn't be difficult but not straightforward either. > > On Sat, Apr 16, 2016 at 12:39 PM, Henry J Seeley <[email protected]> > wrote: > >> I've already used projwfc.x for these systems without the 'pawproj' >> option; I didn't realize I was doing this incorrectly! > > I do not think it is incorrect (or at least, I hope it isn't), it is > just a different way to project > > Paolo > > _______________________________________________ > 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
