[Pw_forum] Pw_forum Digest, Vol 40, Issue 29
loc duong ding
mambom1902 at yahoo.com
Mon Oct 18 13:51:54 CEST 2010
Could you please explain me a little more about that? Is it plot number 7 for
the wave function? What is the meaning of psi ? If I want to draw the wave
function of two state nearest Fermi level, how should I do?
If possible, can you give me some hint to set up the input file for that?
I hope to receive more help from you?
>
> > Dear all,
> >
> > I want to draw the wave function shape ( some KS orbitals near the Fermi
>level).
>
> > I check the input of Post processing but there is no option to draw wave
> > function.
>
> Have you read the documentation in Doc/INPUT_PP.txt ?
>
> ...
>
> +--------------------------------------------------------------------
> Variable: plot_num
>
> Type: INTEGER
> Description: selects what to save in filplot:
>
> 0 = charge
>
> 1 = total potential V_bare + V_H + V_xc
>
> 2 = local ionic potential V_bare
>
> 3 = local density of states at e_fermi
>
> 4 = local density of electronic entropy
>
> 5 = STM images
>
> 6 = spin polarization (rho(up)-rho(down))
>
> 7 = contribution of a selected wavefunction to the
> (pseudo-)charge density. Noncollinear case:
> contribution of the given state to the charge or
> to the magnetization along the direction
indicated
> by spin_component (0 = charge, 1 = x, 2 = y, 3 = z
>)
>
>
>
> GS
>
> >
> >
> >
> > Can we extract the shape of the wave function by PWscf? If possible, could
>you
>
> > gives some instructions how to do that?
> >
> >
> > I appreciate all your helps.
> >
> > Sincerely,
-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea
Email: mambom1902 at yahoo.com, ddloc at skku.edu
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