[Wien] Oscillating convergence

[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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