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
run time error
Moderators: Moderator, Global Moderator
2 posts
• Page 1 of 1
run time error
by rrpalanichamy » Tue May 09, 2017 5:50 pm
- rrpalanichamy
- Newbie
- Posts: 8
- Joined: Wed Feb 01, 2012 9:29 pm
- Location: Madurai,Tamilnadu,India
Re: run time error
by admin » Mon Mar 05, 2018 2:46 pm
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.
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.
- admin
- Administrator
- Posts: 2915
- Joined: Tue Aug 03, 2004 8:18 am
2 posts
• Page 1 of 1
Who is online
Users browsing this forum: No registered users and 3 guests