[Pw_forum] Convergence with and without U parameter

[Phanikumar Pentyala]

Hi QE community,

I am working on improving properties of doped metal oxides. Currently doing
relaxation calculations for CeO2. I am facing a problem when relaxation
calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*),
calculation stopped *without any ERROR or CRASH message*. But when I am
trying without HUBBARD parameter of 'Ce', calculation achieving
convergence. Another interesting thing I observed from previous posts, When
I tried with *U=1eV* (low values of HUBBARD), calculation achieving
convergence. Can you please say what will be the reason for this behaviour?
and Is there anywhere I am using wrong parameters in the input file? (Here
I am attaching my input file for the reference)


Thanks in advance



Regards

Phanikumar
Research Scholar
IIT Kharagpur, Kharagpur
West Bengal, India.
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