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NEB error handlers #349

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becca9835 opened this issue Jan 6, 2023 · 0 comments · Fixed by #386
Closed

NEB error handlers #349

becca9835 opened this issue Jan 6, 2023 · 0 comments · Fixed by #386
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@becca9835
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Describe the bug

  • NEB error handlers seem to be triggered too quickly. NEB step of the calculation isn't given the chance to converge because error handlers are triggered and re-start the calculation, even when it is getting close to converging.
  • Seems to be from BRIONS problem, but not given the opp

To Reproduce

Can find at:

dogwood.unc.edu:/21dayscratch/scr/r/r/rradomsk/Mg_structres/MgSnF6/simmate/simmate-task-t8kwamxj/diffusion.vasp.neb-single-path-mit.00

Error

##From vasp.out of 4th try:
BRION: g(F)= 0.545E-02 g(S)= 0.279E-03 BRIONS problems: POTIM should be increased
retain N= 1 mean eig=10.82
eig: 10.824

##From simmate_corrections.csv
TetrahedronMesh,switched ISMEAR to 0 and SIGMA to 0.05
Eddrmm,switched Algo to Normal and deleted CHGCARs + WAVECARs for all images
Brions,switched POTIM from 0.5 to 0.6
Brions,switched POTIM from 0.6 to 0.7

Versions

  • Operating System:
  • Python version:
  • Simmate version:

Additional details

No response

@becca9835 becca9835 added the bug Something isn't working label Jan 6, 2023
@jacksund jacksund mentioned this issue Feb 11, 2023
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