[QE-users] Run PW/example10

Boyang Zheng boyang at psu.edu
Wed Aug 28 21:07:14 CEST 2024


Hi all,

I am running PW/examples/example10. I used the exact same input "
si.scf.efield2.in" from "run_example" (except deleting the "pseudo_dir" and
"outdir" lines). But the calculation shows "convergence NOT achieved after
100 iterations".
I also tried using different pseudo-potentials, cutoff energies, cutoff
density energies, and mixing parameters, but never got the calculation
converged. Please help me with this calculation.
I'm using v.7.2 while the reference is using v.6.0.

Thanks,
Boyang
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