[gpaw-users] exchange-correlation issue

[Michael Walter]

2011/5/17 P. A. Clayborne <penee.a.clayborne at jyu.fi>

> Thank you! Will this setup have to be completed for all atoms when
> changing functionals? (The exception I assume is the PBE functional?)
>
> Thanks in advance again.
>

some functionals are there,i.e. LDA, PBE, RPBE, revPBE. Check your
 GPAW_SETUP_PATH and you'll find the files like S.PBE.gz.


> > Dear Penee,
> >
> > you have to create the setups for BLYP first:
> > https://wiki.fysik.dtu.dk/gpaw/setups/generation_of_setups.html
> >
> > Cheers,
> > Michael
> >
> > 2011/5/17 P. A. Clayborne <penee.a.clayborne at jyu.fi>
> >
> >> Hello. I am trying to change the exchange correlation functional for a
> >> very small system.
> >> Input file:
> >>
> >> from ase import *
> >> from gpaw import *
> >>
> >>
> >> # molecule:
> >> atom = read('SA.xyz')
> >> atom.center(vacuum=6.0)
> >>
> >>
> >>
> >> calc = GPAW(h=0.18,xc = 'BLYP',width=0.02,spinpol=False,charge=00.0,
> >>                  nbands=-20,
> >>
> >>  #convergence={'energy':0.0001,'density':1.0e-5,'eigenstates':1.0e-11},
> >>                  mixer=Mixer(0.2, 5),
> >>                  txt='pbe-conv.txt')
> >>
> >> atom.set_calculator(calc)
> >>
> >> # Make a trajectory file:
> >> traj = PickleTrajectory('relax_PBE.traj', 'w', atom)
> >>
> >> e = atom.get_potential_energy()
> >>
> >> #Quai-Newton
> >> dyn = QuasiNewton(atom)
> >> dyn.attach(traj.write)
> >> dyn.run(fmax=0.01)
> >>
> >> write('Relax.xyz',atom)
> >>
> >> calc.write('out.gpw',mode='all')
> >>
> >> However, I get the following:
> >>
> >> File "SA.py", line 22, in <module>
> >>    e = atom.get_potential_energy()
> >>  File
> >> "/fs/local/linux26_x86_64/appl/nano/ASE/3.4/lib/python/ase/atoms.py",
> >> line 494, in get_potential_energy
> >>    return self.calc.get_potential_energy(self)
> >>  File
> >>
> >>
> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/aseinterface.py",
> >> line 32, in get_potential_energy
> >>    self.calculate(atoms, converge=True)
> >>  File
> >> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/paw.py",
> >> line 217, in calculate
> >>    self.initialize(atoms)
> >>  File
> >> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/paw.py",
> >> line 389, in initialize
> >>    world)
> >>  File
> >> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup.py",
> >> line 998, in __init__
> >>    basis, setupdata=setupdata, world=world)
> >>  File
> >> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup.py",
> >> line 50, in create_setup
> >>    world=world)
> >>  File
> >>
> >>
> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup_data.py",
> >> line 106, in __init__
> >>    PAWXMLParser(self).parse(world)
> >>  File
> >>
> >>
> "/fs/local/linux26_x86_64/appl/nano/gpaw/0.7/lib/python/gpaw/setup_data.py",
> >> line 407, in parse
> >>    setup.symbol))
> >> RuntimeError: Could not find paw.BLYP-setup for "S".
> >>
> >> Can someone please explain to me if my script is incorrect or why I am
> >> getting this issue? (It is happening even for the RPBE functional as
> >> well).
> >>
> >> Thank you in advance!
> >>
> >> Best Regards,
> >>
> >> Andre Clayborne, Ph.D.
> >>
> >>
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >>
> >
> >
> >
> > --
> > ------------------------------------------
> > Michael Walter
> > Address: Freiburger Materialforschungszentrum
> >          Stefan-Meier-Straße 21
> >          D-79104 Freiburg i. Br.
> >          Germany
> > Tel.: +49 761 203 4758 and +49 761 203 7695
> > Fax: +49 761 203 4701
> > email: Michael.Walter at fmf.uni-freiburg.de
> > www: http://omnibus.uni-freiburg.de/~mw767
> >
>
>
> Best Regards,
>
> P.A. Clayborne, Ph.D.
> Postdoctoral Research Associate
> Department of Chemistry, NSC
> Office 253
> FI-40014 University of Jyväskylä
> http://users.jyu.fi/~peclaybo/
>
>


-- 
------------------------------------------
Michael Walter
Address: Freiburger Materialforschungszentrum
         Stefan-Meier-Straße 21
         D-79104 Freiburg i. Br.
         Germany
Tel.: +49 761 203 4758 and +49 761 203 7695
Fax: +49 761 203 4701
email: Michael.Walter at fmf.uni-freiburg.de
www: http://omnibus.uni-freiburg.de/~mw767
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20110517/606eb9c2/attachment-0001.html