[Pw_forum] isosurface of wave functions

Gabriele Sclauzero sclauzer at sissa.it
Wed Apr 21 14:41:49 CEST 2010

Dear R. Vaziri,

raheleh vaziri wrote:
> Dear All,
> How can obtain or compute isosurfaces of  wafe functions at fermi state 
> or gama state?

The procedure is similar to that for obtaining a charge density contour plot (see 
example05 and http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_postproc.pdf).
In the pp.x run you have to tell the program that you want to extract the electronic 
wavefunction (see Doc/INPUT_PP) and select the k-point and band index corresponding to the 
state that you want to visualize (see k-point list at the beginning of the output of pw.x 
  and the band eigenvalues at the end).

Instead of using plotrho.x, you can use, for instance, xcrysden or gnuplot to generate the 
contour plots once you have extracted the quantity (3D or 2D in the first case, only 2D on 
the second).



> thank you so much for any help!
> R.Vaziri

Please be so kind to supply your affiliation next time. Thanks!

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