[Pw_forum] psik^2 is possible Aritz

[Aritz Leonardo Liceranzu]

Thank you very much Tiju!

Now I know how to draw psi^2

Regards
Aritz

On Tuesday 08 August 2006 09:16, Tiju Thomas wrote:
> Dear Aritz
> It is possible to take psi k ^2 using PWSCF
>
> What you need to do is  1)  run the scf run
>                         2)  set up an input file for the executable pp.x
>    An example is given below:
>     &inputpp
> prefix = 'WC',
> outdir =
> '/home/tijuthomas/PWSCF_2.0.1/6HEnergySurfaceSF1/tmpSF1minbands//', filplot
> = 'SF1AvgKchdensin',
> plot_num = 7 ,
> kpoint = 11,
> kband = 49 ,
>
> /
>
> You should know the k point index at which pisk^2 needs to be plotted and
> the band index in which you are interested, just in case your scf run was
> done using a monkhorst pack mesh which was automatically generated, hence
> the k point that interests you did not feature in the k point mesh
> generated, please rerun the file using a specification of k points that
> suits you- like the one done in a band structure calculation, since you
> are mentioning the kpoints in this case, you are sure to get the k point
> of interest in the list!! also note the label of the k point- it is that
> which has to be supplied for kpoint.
>
>
> Please feel free to write to me if you still have trouble,
>
> Regards,
> Tiju Thomas
> MS (Engg)
> Theoretical Sciences Unit
> JNCASR
> Bangalore
> The kband can be easily decided I suppose,  the plot num option should be
> set correctly, please note this apart you can also plot the local ionic
> potential etc in the 3-D form whch is compatible with the xcrysden
> software. The prefix is the prefix that you give for your pw input file.
>
>
>
>
>
>
>
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