Dear Chris,
you don't need the volume, just to divide by (n1*n2*n3).
Best,
D.
On 8/26/21 6:24 AM, Christoph Wolf wrote:
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
--
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Davide Ceresoli
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
c/o University of Milan, via Golgi 19, 20133 Milan, Italy
Email: [email protected]
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
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