Dear all,
I am still observing something strange in my slab + dipole correction
calculation that I do not fully understand.
When using dipfield+tefield (eopreg and emaxpos well within the vacuum
region) I encounter a "saggy" electrostatic potential (plot_num=11) despite
the sawtooth efield
Dear Jay,
thank you for your suggestion. I tried decreasing mixing_alpha and
increasing nmix_ph to 5 (this seems to be the maximum) but it does not
help. Convergence can be achieved by increasing the k-grid back to the
original size but that would basically mean I over-sample the BZ now by a
Dear Christoph,
Try to decrease alph_mix to 0.1. Is it enough to converge?
Best regards,
Antoine Jay
On Wednesday, June 27, 2018 14:16 CEST, Christoph Wolf
wrote:
Dear all, I have recently encountered an "interesting phenomenon". Let's say I
have determined the (zone boundary phonon
Dear Bhamu,
thank you for your email. My system is bulk CsPbBr3 and I do not have any
problem with SCF self-convergence. Just the phonon calculation. Changing
mixing_alpha did not lead to any significant improvement in my case
Best,
Chris
On Wed, Jun 27, 2018 at 9:23 PM, Dr. K. C. Bhamu
Dear all,
I have recently encountered an "interesting phenomenon".
Let's say I have determined the (zone boundary phonon frequency)
convergence parameter for a unit cell to be a k-grid of 6x6x6 and a
ecutwfc=120 Ry. If I now take a 2x2x2 supercell of the material (using the
relaxed cell as
