8000 Self-consistent electronic structure issues in the study of electrostriction of HfO₂ using the Berry phase method · Issue #87 · abinit/abinit · GitHub
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Self-consistent electronic structure issues in the study of electrostriction of HfO₂ using the Berry phase method #87

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INoimpty opened this issue May 2, 2025 · 0 comments
Open

Self-consistent electronic structure issues in the study of electrostriction of HfO₂ using the Berry phase method #87

INoimpty opened this issue May 2, 2025 · 0 comments

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@INoimpty
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INoimpty commented May 2, 2025

Hello,

I'm currently attempting to reproduce part of the results from the PRL article Phys. Rev. Lett. 125, 197601 (2020), which investigates the structural response of HfO₂ under an applied electric field. Since this is my first time using ABINIT for Berry phase and field-induced calculations, I'm still getting familiar with the relevant input parameters.

After some trial and error, I wrote an input file (hfo2.abi) to perform structural optimization under a finite electric field, and also prepared a job submission script suitable (run.sh) for my HPC environment.

However, I’ve encountered the following issues:

  • During the SCF (self-consistent field) steps, ABINIT outputs a large number of warnings like:

    For k-point #   64,
the determinant of the overlap matrix is found to be 0.
Fixing...
                          -3.922868828955447E-021  1.459137011145353E-021
Changing to:  1.000000000000000E-012  1.000000000000000E-012

    I’m not sure whether it is normal for this to happen so frequently, or if it might be related to my parameter settings.

  • Additionally, the calculation is very slow — after 7 hours of run time, only 15 SCF iterations have completed. This leads me to suspect that the system is stuck due to some unreasonable configuration.

❓ My questions are:

  1. Is it normal to see this many overlap matrix determinant = 0 messages? Could this affect the physical accuracy of the Berry phase polarization or the structural optimization results?
  2. Could this issue be related to inappropriate settings such as berryopt, red_efieldbar, occopt, smearing, or k-point grid? Do you have any suggestions for improving stability?
  3. Are there recommended best practices for improving efficiency and robustness of Berry-phase-based structural optimization?

Any advice or insights would be greatly appreciated. Thank you!

I’ve attached the relevant input file (hfo2.txt), job submission script (run.txt), and output file (output.txt). Although the file extensions may have changed, the file names correspond to the ones mentioned earlier.

hfo2.txt
run.txt
output.txt
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