[Wien] potential

[Alberto Otero de la Roza]

Hi Yundi,

You can write real-space grids of WIEN2k potentials, densities, or
combinations of them using critic2
(https://github.com/aoterodelaroza/critic2). Use this input:

crystal case.struct
load wien case.vcoul case.struct vnorm id vcoul
load wien case.clmsum case.struct id rho

cube cell 50 50 50 field vcoul file vcoul.cube
cube cell 50 50 50 field rho file rho.cube
cube cell 50 50 50 field "$vcoul*$rho" file vrho.cube

You load the crystal structure with "crystal", then the electrostatic
potential (case.vcoul) and the total density (clmsum). Note the
"vnorm" keyword selects the correct normalization for the
potential. The following cube entries write 3d grids in Gaussian cube
format with 50 points along each axis for the potential (first line),
the density (second), and the product of the two.

Best,

Alberto

* Yundi Quan <quanyundi at gmail.com> [2016-08-31 07:58:49 -0700]:
> Thanks Professor Marks. What I'm trying to do is to visualize \psi(r)^*
> V(r) \psi (r) in real space for a layered material so as to show how the
> potential changes from layer to layer.
> 
> 
> 
> On Wed, Aug 31, 2016 at 7:50 AM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
> 
> > I am 99% certain that there is nothing which will do this
> > automatically for you, some work will be required.
> >
> > I am pretty certain that you can use the R2V option in case.in0 to
> > output vtotal. You would then need to do something like use lapw5 to
> > generate a number of different slices, or use lapw3 (modified input)
> > to generate the Fourier coefficients than do your own Fourier
> > transform of them.
> >
> > N.B., you will have to pay attention to norms and be careful otherwise
> > it will be GIGO.
> >
> > On Wed, Aug 31, 2016 at 9:25 AM, Yundi Quan <quanyundi at gmail.com> wrote:
> > > Is there a way to convert the potential in case.vns and case.vsp into a
> > real
> > > space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
> > > \vec{c} respectively? Thanks.
> > >
> > >
> > > Yundi
> >
> >
> >
> > --
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought", Albert Szent-Gyorgi
> > www.numis.northwestern.edu ; Corrosion in 4D:
> > MURI4D.numis.northwestern.edu
> > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> > Co-Editor, Acta Cryst A
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