wxia... at gmail.com
Wed Aug 15 22:05:09 CEST 2018
I'd like to decouple the the Coulomb interaction between the electron of
one specific state, say HOMO,
and its periodic images, for a fully periodic DFT calculation. The
interested charge density is localized.
I have tried to use different poisson solvers, say MT or WAVELET, to
achieve my goal. So first I extracted
the the charge density from mo_coeff. Then called the poisson solver.
pw_poisson_solve(poisson_env, orb_rho_g%pw, ener1, v_gspace1%pw)
with poisson environment PERIODIC3D. Next I changed the poisson_env to
MT0D, then called poisson
solver once more.
pw_poisson_solve(poisson_env, orb_rho_g%pw, ener2, v_gspace2%pw)
Finally, the decoupling energy is deltaE = ener1 - ener2. I thought deltaE
should be a very small
number, because the charge density of that state is quite localized and my
unit cell is big enough for
the MT solver. However, I got a very large deltaE 0.05 Ha. Also the value
is negative, which means the
Hartree energy is higher for the decoupled case. I cannot understand this,
because I think the image
interaction would increase the energy. So can anyone give some advice?
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