How to resume an interrupted calculation of vibration IBRION= 5
Posted: Sun Oct 11, 2020 12:05 am
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?
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?