Hello,
My case is a cell of hydroxylapatite (44 atoms) with a h2o molecule adsorbing.
The INCAR is as following:
NPAR = 1
PREC = accurate
NELM = 40
NELMIN = 4
EDIFF = 1E-03
EDIFFG = -.03
IALGO = 48
LREAL = .TRUE.
Ionic Relaxation
NSW = 120
IBRION = 1
ISIF = 2
ISYM = 1
POTIM = .4
NBANDS = 350
DOS related values:
ISMEAR = 0
SIGMA = .1
RWIGS = 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
LORBIT = 1
AMIX = 0.2
BMIX = 0.0001
MAXMIX = 40
NSIM = 40
ISPIN = 1
I do see the energe converged, but the total-force (ev/angst) at the end of OUTCAR could be around 2 for some atoms (atoms in cell).
I want to know if any parameters should be adjusted to achieve convergence?
Thanks!
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force not converged
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force not converged
Last edited by menguo on Mon Sep 11, 2006 10:23 pm, edited 1 time in total.
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force not converged
first of all check if each electronic step REALLY is converged before the forces are calculated.
Last edited by admin on Wed Sep 13, 2006 10:02 am, edited 1 time in total.