[gpaw-users] exchange-correlation issue

[P. A. Clayborne]

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.

> 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
>


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/