[Wien] Converging full hybrid calculation

[shamik chakrabarti]

Dear All,
           For converging full hybrid calculation I have done the following;

(1) Initially the simulation was running with alpha=0.25. As this parameter
is not leading to the convergence, I have stopped it.
(2) I have executed clean_lapw to remove case.vectorhf from earlier
calculation
(3) Set alpha=0.05 & started the simulation

Although I have reached the energy convergence criteria 0.0001, the charge
convergence is oscillating around 0.01. Should I decrease alpha, even more,
to get the charge convergence & eventually get back to alpha=0.25 at the
end after getting the required convergence?

with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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