My Community

Hello,

I am trying to run HSE calculations for a molecule in a box of 30 Angstrom per side. When I try this, the calculation crashes in the first electronic minimization iteration sometime after printing

SETDIJ:...

When I run PBE0 (with only the HFSCREEN parameter changed and every other paramter the same), the calculation works just fine. I am running the job on 72 processors. Here is what my input file looks like:

PREC=normal
ISTART=1
NELM=200
ISMEAR=0
SIGMA=0.05
NBANDS=72
LREAL = T
LCHARG=F
EDIFF=1.0e-06
NPAR=72
LHFCALC= TRUE
AEXX = 0.25 ! fraction of exact exchange (Default: 0.25)
HFSCREEN = 0.2 ! switch to HSE (rather than PBE0)
ALGO=Damped; TIME=0.4
PRECFOCK= normal
idipol = 4

Can anyone tell me what the problem might be?

Thank you!
Sahar

Hi,

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