[Pw_forum] Plot given atomic orbital

Julen Ibanez Azpiroz julen.azpiroz at gmail.com
Wed Nov 17 12:27:01 CET 2010


Hello

I wanted to plot the 3D shape of an eigenstate at certain k point and
certain band value. I used pp.x with 'plot_num=7'  which plots the square of
the eigenstate and the result was very nice (I used XCRYSDEN), but it is
difficult for me to distinguish between the contribution of different atomic
orbitals (s, p, d).  I see that the executable projwfc.x does project the
eigenstates onto localized atomic orbitals and calculate quantities such as
Lowding charges, spilling parameter or projected DOS. I was wondering if
there is an option in quantum-espresso to plot the contribution of these
atomic orbitals in 3D (at certain k point and certain band value) in the way
that pp.x plots the entire eigenstate. I couldnt find the answer neither in
the forum nor in the Documentation of the package, so I would really
appreciate if anyone knows if it is or not possible, thank you in advance,

Julen Ibañez

University of the Basque Country
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