[gpaw-users] Hybrid Functionals

[Joan Jones]

Dear Mikkel,

My input runs well if I ask just for the energy, by moment that solve the
problem, thank you.

Best regards,
Joan

2016-01-15 3:46 GMT-06:00 Mikkel Strange <mikst at fysik.dtu.dk>:

> 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 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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