I'm not too surprised. In HSE there is not only a dependency on the
density (which is "mixed") but also on the wave functions. This HF
potential due to them is "mixed" with 100 %.
Maybe it helps when using a small alpha at the beginning (0.05 instead
of 0.25) for the amount of HF (case.inhf), later on increase it when
reasonably converged.
PS: I would probably not play with PRATT (except you can clearly
decrease :DIS significantly without oszillations) and I don't know what
you mean with: "grid to 0.01" ???
Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
Dear Wien2k users,
I have started a simulation of ABCO4 oxide
material with 64 atomic unit cell using HSE06. However, the energy &
charge convergence is oscillating between 0.08-0.008 and 0.5 - 0.2 for
around 100 cycles. The same structure was converged using GGA+U. I have
used 1 k-point & also change the grid to 0.01 & used PRATT for several
cycles now. What could be the remedy?
(1) Is it that we need to use more than 1 k-point for convergence
(2) There is something wrong with the structure (However the same
structure is converged with GGA+U)
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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