[Pw_forum] Charge density at any k-point in the Brillouin zone

[koushik pal]

Dear Prof. Paulatto,
I want to know one more thing about charge density visualization. If I have
understood properly your answer , to visualize the contribution from a
specific point "k" and band "n", which is the square modulus of the
wavefunction
\psi_{k,n}, first I have to do a scf calculation on a regular k-mesh,
secondly I have to do a nscf calculation at that particular "kpoint" in the
BZ and then I have to run pp.x  with "plot_num =7" and "*kpoint =1" (is
this correct?*).
I am not sure about *"kpoint=1"* because in the scf output file "kpoint=1"
means the \Gamma point.

Thanks a lot.

With Regards,
Koushik
MS student
JNCASR
Bangalore-560064
India


> Dear PW users,
> I need some clarifications on the input file of pp.x. In the &inputpp
> namelist, what does the "kpoint" mean?
> To be specific, If I want to visualize the charge density of a
> particular band ("kband") at any arbitrary k-point in the Brillouin
> zone (e.g at Gamma (0, 0, 0) and Z(0, 0, 0.5)) what "kpoint" (integer)
> values should I specify  in each case in the &inputpp namelist?
> Thanks in advance.
Dear Koushik,
the charge density is obtained after a sum over the occupied k-points
and bands, so you cannot print it for a single k-point.

On the other hand, you can plot the contribution from a specific point
"k" and band "n", which is the square modulus of the wavefunction
\psi_{k,n}.

The value of "kpoint" in &inputpp is the index of the k-point, as listed
in the output of pw.x. If you want to plot a specific point that is not
in the list you will have to do a nscf calculation first.

best regards

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- *
*
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