[QE-users] normalization of wfcs (wfck2r)

[Christoph Wolf]

Dear all,

I am converting a wave-function from k to R space using wfck2r.x. There is
only 1 k-point (particle in a box of 15*15*15 Ang) and the wfc looks like:

==== e(   8) =    -4.84501 eV ====
     psi = 0.998*[#   2]
    |psi|^2 = 0.999

state #   2: atom   1 (Fe ), wfc  2 (l=0 m= 1)

So this is a "pure s state"; i converte the wfc into real space by using:

   first_k = 1,
   last_k = 1,
   first_band = 8
   last_band = 8

and I get an ".oct" (plain text) file containing on a grid of 144 x 144
x144:

(* -0.885667802907E+01*,  0.607695317678E-16)
( *-0.627285985227E+01*, -0.418670474801E-15)
( -0.291716024900E+01, -0.436306625693E-15)
....
..

if I  understood the manual correctly the order is such that the real part
for example:

re[:,:,0]= [ *-8.85667803, * *-6.02698044, * -2.39305522, ...,
-12.45808728,   -11.95557896, -10.79190254]

that is the first 144*144 elements belong to z=0, the next to z=1, z=2,
...z=144.

my volume element would be: (15/0.529)**3/144**3=0.0076 (au^3/grid^3)

if I take the dot product of the complex wfc
<psi*|psi>*0.076=25733.51243066387+0j, but should this not be the same as
|psi|^2 = 0.999?

This is probably a very stupid and obvious mistake but I have been looking
at this for a while now and don't get it...

Best,
Chris
-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210826/a3a5fb5c/attachment.html>