[Pw_forum] psik^2 is possible Aritz

Tiju Thomas tijuthomas at jncasr.ac.in
Tue Aug 8 09:16:31 CEST 2006

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:
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,

Tiju Thomas
MS (Engg)
Theoretical Sciences Unit
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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