[wf.png]

Hi,

I’m currently computing wave function overlap of some KS-wave functions 
produced by QE for monolayer MoS2 with SOC enabled. The wave functions are read 
with HDF5 in Fortran. However, something is bothering me. When computing

< nk | nk’ >,

for k = (0.0 , 0.0 , 0.0) and k’ = (1/3, 1/3, 0) in crystal coordinates, and 
some fixed band, n (I choose the top valence band in this example), I get 
wildly different values depending on the k-space sampling. I’ve attached a 
figure, displaying the absolute value of < nk | nk’ > for different k-space 
samplings.

I would have imagined, that the values of < nk | nk’ > should either be 
identical or at least look smooth when plotted against the k-space sampling. 
Can you clarify on this behaviour?

As a note, the wave function stored in your .hdf5 files have four times the 
length of the number of planewaves (npw). Therefore, I rearrange the wave 
function as (Fortran version)

psi_up_r = psi_k(1        :npw_   ,:),
psi_up_i = psi_k(npw_+1   :2*npw_ ,:),
psi_dw_r = psi_k(2*npw_+1 :3*npw_ ,:),
psi_dw_i = psi_k(3*npw_+1 :4*npw_ ,:),

where r denotes the real part and vice versa for i. Moreover, I am aware that 
the G-basis varies for each k-point, and I took care of this as well.

Kind regards

Carl Emil Mørch Nielsen

---------------------------------------------------------
MSc. Carl Emil Mørch Nielsen
Universität Hamburg
HARBOR, Geb. 610
Luruper Chaussee 149
D-22761 Hamburg
---------------------------------------------------------

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Reply via email to