Could you please tell us how to resume an interrupted calculation of vibration with IBRION = 5 & ISIF= 7.
wiki/index.php/Vibrational_frequencies_ ... 11_surface.
For cubic SrTiO3 as an example, the enrgies of 30 (31) displaced geometries (15 modes) will be calculated.
When this calculation is terminated at the 20th displacement, we want to avoid redoing from the 1st displacement.
Instead, we want to start from 21th dislacement and end up with 30th.
Could you please tell us how to do this?
How to resume an interrupted calculation of vibration IBRION= 5
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Re: How to resume an interrupted calculation of vibration IBRION= 5
Thanks for posting the question here in the forum.
Like this our answer might helpful for other users with the same question.
Unfortunately, a restart functionality is not yet supported by the IBRION=5 or 6 driver.
We see the importance of such functionality and we might implement it in a future release.
In the meantime if you really need this functionality then I suggest you use an external package like phonopy which is available for free here:
https://phonopy.github.io/phonopy/
The VASP instructions are here:
https://phonopy.github.io/phonopy/vasp. ... -interface
Phonopy creates a series of displaced POSCAR files that you can run in parallel on a cluster (each displacement is a separate job).
Once the forces for all the diplaced cells are computed a final post processing step allows you to obtain the force-constants and phonon frequencies along with multiple other vibrational properties.
Like this our answer might helpful for other users with the same question.
Unfortunately, a restart functionality is not yet supported by the IBRION=5 or 6 driver.
We see the importance of such functionality and we might implement it in a future release.
In the meantime if you really need this functionality then I suggest you use an external package like phonopy which is available for free here:
https://phonopy.github.io/phonopy/
The VASP instructions are here:
https://phonopy.github.io/phonopy/vasp. ... -interface
Phonopy creates a series of displaced POSCAR files that you can run in parallel on a cluster (each displacement is a separate job).
Once the forces for all the diplaced cells are computed a final post processing step allows you to obtain the force-constants and phonon frequencies along with multiple other vibrational properties.