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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
##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
The text was updated successfully, but these errors were encountered:
Describe the bug
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
Additional details
No response
The text was updated successfully, but these errors were encountered: