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run time error
Posted: Tue May 09, 2017 5:50 pm
by rrpalanichamy
When I run the VASP for energy calculation, I encountered a problem as "ZBRENT: fatal internal in brackting
system-shutdown; contact gK immediately. Please inform me the reason for this problem
Re: run time error
Posted: Mon Mar 05, 2018 2:46 pm
by admin
this error message indicates that Brent's interpolation algorithm fails to extrapolate a new position
from the available information gathered from the previous steps. One of the reasons may be that the
E-minimum is very shallow and / or the run is already converged within the requested accuracy. Please
check the convergence behavior (changes in total energies in the last ionic steps)
It may help to switch to a different algorithm (eg Quasi-Newton IBRION = 1) and to set ADDGRID = .True.