Hi ,Sometimes my calculations crash with the following message in standard output
ZBRENT: fatal error in bracketing
please rerun with smaller EDIFF, or copy CONTCAR
to POSCAR and continue
What might be the cause of such an error ??
Thanks a lot
Error in calculation
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xskong
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Error in calculation
Last edited by xskong on Thu Apr 14, 2011 5:37 am, edited 1 time in total.
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kambiz
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Error in calculation
Hi,
I m not sure about what you said : "please rerun with smaller EDIFF, or copy CONTCAR
to POSCAR and continue".
However, "ZBRENT: fatal error in bracketing" means that VASP cannot find the next energy.
if your system has already converged (or almost) , just copy CONTCAR to POSCAR and run using IBRION = 1. I think it ll help you.
Cheers
Kambiz
I m not sure about what you said : "please rerun with smaller EDIFF, or copy CONTCAR
to POSCAR and continue".
However, "ZBRENT: fatal error in bracketing" means that VASP cannot find the next energy.
if your system has already converged (or almost) , just copy CONTCAR to POSCAR and run using IBRION = 1. I think it ll help you.
Cheers
Kambiz
Last edited by kambiz on Fri Apr 15, 2011 1:28 am, edited 1 time in total.