[Pw_forum] sc effective pot in atomic code

[Mahmoud Payami Shabestari]

Dear QE users and developers,

Kindly, I am interested in comparing the asymptotic behaviors of V_eff or 
V_xc for different xc functionals using the "atomic" code.
I added a few lines at the end of "new_potential.f90" file in order to write 
grid%r(i),vnew(i,1),vnew(i,2) in a file.
Since in a hybrid functional we have for example:
E_xc = a*E_x(exact) + (1-a)*E_x(local) + E_c(local),
one expects an asymptotic behavior of "-2*a/r" for the xc potential. 
However, I noticed that:
a) for HSE and PBE inputs they generate the same potentials and ae orbitals
b) both lda and pbe potentials decay exponentially.

Question:
Did I use the correct target file for writing down the xc potential? How can 
I explain the exponential decays of those functioals (if I have chosen the 
right target)?

Best regards,
Mahmoud Payami,
AEOI
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170821/3f3aba8d/attachment.html>