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What is the meaning of this?

Posted: Tue Nov 14, 2006 3:03 am
by Piney
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 !

What is the meaning of this?

Posted: Wed Nov 15, 2006 3:41 pm
by admin
this has been answered in the forum before: it means that Brent's algorithm did not succeed to estimate the next geometry step.

What is the meaning of this?

Posted: Thu Dec 04, 2008 8:52 pm
by ylee47
and if the required accuracy is reached, can the value still be considered accurate?

What is the meaning of this?

Posted: Fri Dec 05, 2008 3:00 pm
by admin
yes

What is the meaning of this?

Posted: Wed Dec 10, 2008 6:03 am
by TAT
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