[Pw_forum] (no subject)

[Tone Kokalj]

Dear Jazi

Sending the question to the forum without appropriate title is really a
great recipe of how NOT to get a reply (you were very lucky that my
student observed your message).

There are two different issues, i.e., an orbital eigenvalue (energy)
and its associated charge density |\psi(r)|^2. When you want to
plot |\psi(r)|^2 with xcrysden you need to input the charge density
isovalue -- this value has nothing to do with the orbital's energy.

To start with, input 0.01 for the isosurface and then adjust the value
as you find fit (i.e. larger or smaller values); alternatively you can
also investigate the 2D contour plots.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)

On Mon, 2017-05-22 at 18:47 +0430, Nasim Ha wrote:
> Dear all,
> I want to calculate charge density of lowest  unoccupied (LUMO). At
> first, I run pw.x and then run pp.x,but when I want to see plot of
> charge density  in xcrycden, it was got an error that it is out of
> range. I use plot_num=10 in inputfile for pp.x. please help me.
> lowest unoccupied level (ev):-0.9714
> highest occupied:-3.6955
> I set emin = -3.5561    and emax=-0.9514
> Thanks
>