[Pw_forum] Thanks

[Nasim Ha]

Dear kokalj
Thanks

در تاریخ 22 مهٔ 2017 20:11، "Tone Kokalj" <tone.kokalj at ijs.si> نوشت:

> 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
> >
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