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error on full relaxation!!

Posted: Thu Oct 26, 2006 6:12 am
by pum_pj
I cannot run full relaxation (ISIF = 3), I found error message: :(

Error EDDDAV: Call to ZHEGV failed. Returncode = 78 510

This error didn't occur for using ISIF = 2 or 4

This is my INCAR file :

ISTART = 0
ICHARG = 2
ISMEAR = -5
NSW = 199
ISIF = 3
IBRION = 2
PREC = High
NEDOS = 501

I have 17 atoms in POSCAR

Thank you very much

error on full relaxation!!

Posted: Tue Nov 14, 2006 9:40 am
by admin
most probably, the error occured because relaxation lead to some unreasonable cell geometry (volume, in this case)
please check
1) if your system really is non-metallic (ISMEAR!)
2) if your input cell (volume!) and/or the volumes obtained from the first relaxation steps were reasonable. (grep vol in OUTCAR
to do so). It may help to decrease POTIM in order to avoid over-shooting relaxation effects in the first geometry optimization steps.
Please mind that for large changes in volume/shape the geometry has to be pre-converged (do a few ionic steps ) and re-started from the CONTCAR of that pre-converged geometry, in order to provide reasonable basis set sizes for the
final steps.