[gpaw-users] exchange-correlation issue

[Michael Walter]

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.
>
>
> _______________________________________________
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> gpaw-users at listserv.fysik.dtu.dk
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>



-- 
------------------------------------------
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
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