[Wien] Electrostatic potential in the superlattices

[Gavin Abo]

My suggestion is that you look at "Table 4.2: Input and output files of 
utility programs" in the WIEN2k 16.1 usersguide (on page 35) [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

In your email, you say that you used "lapw5 lapw5.def".

So under the 'program' column find 'LAPW5', then to the right of it you 
should see 'case.rho' and case.rho_onedim cutoff as 'case.rho.oned' in 
the same row under the 'generates' column showing the output files for 
the program.

The case.rho should contain the 2D plane data.  If the plane you setup 
(in case.in5 by hand or generated with XCRYSDEN) includes the z-axis, 
you could see it in a contour plot. You could try to extract a line of 
data from the plane data, but it might be a bit difficult.

Instead, it looks like it should be easier to get the 1D line data from 
case.rho_onedim.  This is probably what you want.

On page 164 in the WIEN2k userguide (ug) under section "8.13.3 Input" it 
says:

npy=1 produces a file case.rho_onedim containing the distance r (from 
the origin) and the respective density, which can be used in a standard 
x-y plotting program

So it looks like you need to setup the ix,iy,iz values in line 1 (where 
ug description indicates that this is the origin, e.g., point 0,0,0) and 
line 2 (where ug description indicates that this should be the endpoint, 
e.g., 0,0,1 such that z = iz/idv = 1/idv along the z-axis) of case.in5 
to get a line from the origin to point r to be along the z-axis.

If 3D, there is a xsf file or case.rho3d [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13152.html 
].

On 5/17/2017 1:29 PM, Subhasis Samanta wrote:
> Dear Laskowski,
>                            I want to plot electrostatic potential of 
> the superlattices along z-axis. So I followed few steps as you 
> mentioned in one of the wien2k thread.
>
> x lapw0
> x lapw5 -d
> lapw5 lapw5.def
>
> I have successfully executed all these commands. From which file can I 
> get V(z) with corresponding z coordinates data ?
>
>
> best wishes
>
> Subhasis
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