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
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