[Pw_forum] How to draw the wave function
loc duong ding
mambom1902 at yahoo.com
Wed Oct 20 04:49:36 CEST 2010
> DO NOT REPLY TO A DIGEST MESSSAGE.
> stefano
>
I am sorry for my stupid mistake.
By the way, I hope to receive replies from all of you. I appreciate to all your
help.
Sincerely,
> loc duong ding wrote:
> > 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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