[gpaw-users] exchange-correlation issue

[P. A. Clayborne]

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.