[Pw_forum] Change of occupation number and cut3d

[Samuel Poncé]

Dear Mr. Zhe,

Thank you for your answer!

I did try to add the variable tot_charge = +0.00046875 because I have 64 k
points and 4 valences band ( 4-(63*4+3.97)/64)

However if I add the variable 'occupations = "fixed"' then I get the
following WARNING:
     WARNING: integrated charge=     8.00000000, expected=     7.99953125

I off course get the exact same total energy as with tot_charge = 0 (this is
not the expected behaviour).

I did try without the variable 'occupation' (by the way what is the default
value for occupation?) and also get the exact same total energy.

I also do not understand why I don't have an occupation of 2.0 for all my
valence states?

 k = 0.0000 0.0000 0.0000 (  1243 PWs)   bands (ev):

    -7.9264  13.7887  13.7887  13.7887

     occupation numbers
     0.0312   0.0312   0.0312   0.0312

Best regards,

Samuel Poncé.


2011/7/30 GAO Zhe <flux_ray12 at 163.com>

> 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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