Good day,
I am running a simulation of Sc2CF2 in order to obtain the band structure using the VASP package however I encounter this error:
ZBRENT: fatal error in bracketing please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue
and even I try this for some times I face this error again.
The POSCAR file is attached that I think the problem is related to my POSCAR file.
Many thanks.
Maybe this reference would help you.....
https://www.nersc.gov/assets/Uploads/VASP-tutorial-AtomsMoleculesBulk.pdf
Also, be careful you should be put ISIF = 2, 3, 4 or 5 in your input. Note that relax 2-only atoms, 3-everything, 4-atoms cell shape 5-cell shape.
Hi,
I visualized your POSCAR and to me it seems to be okay.
As Franck said someone can only help you if you have given sufficient information (i.e. INCAR and/or OUTCAR).
You can check following steps (anyway)
a) - If you encounter this error at the very beginning you might have to increase ENCUT, set PREC = High & ADDGRID = TRUE (assuming input geometry is correct, which seems to be).
b) - If error appeared at some later step during optimization then chances are your latest geometry might not be reasonable. So try any different algorithm to optimized geometry (DO NOT use CONTCAR for this step).
Hope this may be of any help, please consider to update us in case if any of this/something else helped.
Best,
Sufyan
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