[gpaw-users] Hybrid Functionals

[Mikkel Strange]

Dear Joan,

I think the problem is that forces are not implemented for hybrid functionals yet.
Does it run if you only ask for the energy?

Best Regards,
Mikkel


________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Joan Jones [joanj700 at gmail.com]
Sent: Wednesday, January 13, 2016 11:39 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] Hybrid Functionals

Dear users,

I've tried to work with B3LYP exchange-correlation functional, but it doesn't work, and I got the error

 File "gpaw/gpaw/forces.py", line 17, in calculate
    assert not isinstance(ham.xc, HybridXCBase)
AssertionError
AssertionError
    assert not isinstance(ham.xc, HybridXCBase)
GPAW CLEANUP (node 7): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
GPAW CLEANUP (node 6): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
AssertionError
GPAW CLEANUP (node 5): <type 'exceptions.AssertionError'> occurred.  Calling MPI_Abort!
    assert not isinstance(ham.xc, HybridXCBase)
AssertionError

This is part of my input:

from ase.lattice import bulk
from ase.io<http://ase.io> import read,write, PickleTrajectory
from ase.visualize import view
from gpaw import GPAW, PW, Mixer,FermiDirac
from gpaw.eigensolvers import RMM_DIIS
from ase.optimize import BFGS,FIRE,QuasiNewton
from gpaw.xc.hybridk import HybridXC

calc = GPAW(mode=PW(280),
                mixer=Mixer(nmaxold=5, beta=0.1, weight=75),
                nbands=n,
                convergence={'energy': 0.0005,
                             'density': 1.0e-4,
                             'eigenstates': 5.0e-8,
                             'bands': 'occupied'},
                kpts=(16,16,16),
                occupations=FermiDirac(0.1),
                txt='calc{0}.out'.format(str(i)),
                xc=HybridXC('B3LYP'),
                eigensolver='rmm-diis',
                )


   I would like to know if it is necessary another parameter to work well the input.

Also, in GPAW's website I found a section titled "HybridFunctionals(https://wiki.fysik.dtu.dk/gpaw/devel/projects/hybrids.html?highlight=hybrid%20functionals)", but the files there aren't. It woud be fine if files would be shared with the users.

Best regards,

Joan









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