[Pw_forum] Change of occupation number and cut3d

[GAO Zhe]

Dear Ponce:
I am sorry that I may not catch the right meaning of your first question. If you mean how to make extra or less charge for a model, you can use "total_charge" in &system namelist.
If you wanna get information of wavefunction, you'd better read Doc/INPUT_PP. For the charge density at specified k-point and band, you can calculate |psi|^2 through pp.x. Moreover, if you want to obtain the charge density for all k-points on specified bands, you can summary them by pp.x, too. P.S.: the original code of pp.x can just allow 7 filepp, but you can change the variable, nfilemax, in PP/chdens.f90, then make pp.x.
Good Luck.

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-07-29 17:27:27,"Samuel Poncé" <samuel.pon at gmail.com> wrote:
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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