What is the meaning of this?

Message

Piney · #1 Post by **Piney** » Tue Nov 14, 2006 3:03 am

While I am relaxing a structure with high precision, there is the following message .
14F = -.27745270E+03 E0 = -.27721155E+03 dE =-.545020E-04 MAG = 8.9980
ZBRENT: can't locate minimum,use default step

my INCAR is seted as the following:
ISTART =0
ICHARG = 2
PREC = Accurate
ENCUT = 500 (1.3 * ENMAX)
EDIFF = 0.1E-4
ISPIN = 2
ISMEAR = 0
SIGMA = 0.2
NSW = 100
IBRION = 2
POTIM = 0.5
EDIFFG = 0.5E-2
ISIF = 3
LREAL = Auto
ADDGRID = .True.

Anyone has some idea about this? Thank you very much !

#2 Post by **admin** » Wed Nov 15, 2006 3:41 pm

this has been answered in the forum before: it means that Brent's algorithm did not succeed to estimate the next geometry step.

ylee47 · #3 Post by **ylee47** » Thu Dec 04, 2008 8:52 pm

and if the required accuracy is reached, can the value still be considered accurate?

#4 Post by **admin** » Fri Dec 05, 2008 3:00 pm

TAT · #5 Post by **TAT** » Wed Dec 10, 2008 6:03 am

if you look at the forces in the OUTCAR then the forces should be less than the accuracy you have set which means that the structure is already reached required accuracy