What is the meaning of this?
Posted: 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 !
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 !