[Pw_forum] Change of occupation number and cut3d

[Samuel Poncé]

Dear Quantum espresso user/developers,

I have two questions:

1) Is it possible in pwscf to change "by hand" the occupation number ( and
impose a charge compensation accordingly) and if so how to do it?
I would like to do so because the sum over the different mode of the partial
derivative of the phonon frequency with respect of the occupation number
gives the zero point motion renormalization using Brooks theorem. I would
like to do this by finite difference (hence doing by hand some calculation
at different occupation number).

 2) Is it possible to extract informations in text format form the
wavefunctions? What is the right post processing tool to do so? Like having
the value of the wavefunction for a defined k points and band index?

Thanks you!

Samuel Poncé.
(phD student, Université Catholique de Louvain, Belgium).
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