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Friday 12th of October 2012 8:53 am.

fatal error: bracketing interval incorrect


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Mon May 24 2010, 03:43PM

junjun.yu
Registered M ember #3840 Joined M on M ay 24 2010, 03:31A M posts 1

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I'm doing optimization calculations using PAW/PBE. In the output file, it shows this error message and the calculation crushed: ZBRENT: fatal error: bracketing interval incorrect please rerun with smaller EDIFF, or copy C ONTC AR to POSC AR and continue I tried to restart calculation by copying C ONTC AR to POSC AR. But the problem remains. How to solve this problem? Thank you! Here is the INC AR files: System = Mo-V-Te-NB-O 3L-1V singlet optimization OH-frozen ! 0=new, 1=wave (d), 2=same cutoff&latt (1&2 need WAVEC AR file) ISTART=1 ! 0=wave (d), 1=C HGC AR IC HARG=0 NPAR = 8 ! how is parallelization done LPLANE = .TRUE. LREAL = auto ! use real space projection of PPs !ROPT = 2e-4 2e-4 ! prec of real space projection; repeat for each species PREC =Normal ! sets cutoff and FFT grid; Normal | Accurate | High; if High, sets ROPT=2e -4 automatically ALGO = Fast NSIM =5 GGA=PE !PBE ENC UT= 283.00 eV ! energy cut-off for the calculation (optional); these are num bers for C

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VASP support site: Forums / Bugreports / f atal error: bracketing interv al incorrect 10/12/12

ENAUG= 700.00 eV ! energy cut-off for the augmentation charges; default is 645 eV

ISPIN=2 !singlet NUPDOWN=0 !MAGMOM=2 2 2 2 2 2 2 2

NSW=120 !!!! Do not relax for now !!! IBRION = 2 ! 1: quasi-NR, 2: C G algorithm for ions; use 2 for first run ISIF = 2 ! 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell POTIM = 0.4 ! time step EDIFFG=-0.05 !NFREE = 10 ! number of DIIS vectors to save

! write wavefunction LWAVE=.TRUE. ! write chg and chgcar LC HARG=.TRUE.

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admin

Thu May 27 2010, 02:09PM

posts 2204

please have a look at the OUTC AR file, at the forces of the last ionic step before Brent's algorithm fails -- if the calculation is very well-converged already, please proceed using IBRION=1; ADDGRID=.TRUE. and a larger ENC UT -- if this error appears at an early stage of the relaxation, pelase check if your input geometry was reasonable, eg by having a look at the interatomic distances (written in OUTC AR) or the forces of the first geometries. It may then help to increase the accuracy (PREC = Accurate and a higher ENC UT) and to decrease POTIM to avoid too large stepwidhts in the first relaxation step.

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