[QE-users] The routines to calculate Hubbard forces are very slow

[julien_barbaud at sjtu.edu.cn]

Dear users,

 

I have been using Hubbard calculations recently in the context of polaron
studies (I am using DFT+V on 2 atoms to study a polaronic dimer). 

I did not encounter any particular issue while tuning the V value using the
generalized Koopman's condition. However, when trying to compute forces with
DFT+V, the calculations appear to be very slow: on a 36 minute run, 28 were
spent on the force_hub routine. Is this supposed to happen? This seems odd,
and I suspect I might be doing something wrong. Other calculations run
smoothly, it is only the forces that seem to slow everything down

I included the input and output files for an example calculation, as well as
the slurm file used to control the parallelization parameters.

 

Thanks in advance,

Julien

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