[Pw_forum] sc effective pot in atomic code
Mahmoud Payami Shabestari
mpayami at aeoi.org.ir
Mon Aug 21 06:50:21 CEST 2017
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.
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
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