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.. module:: gpaw.xc.qna
.. _qna:
=================================================
Quasi-non-local exchange correlation approxmation
=================================================
Rationale
---------
Using QNA
---------
Code example::
from gpaw import GPAW, PW
from ase.lattice.compounds import L1_2
QNA = {'alpha': 2.0,
'name': 'QNA',
'orbital_dependent': False,
'parameters': {'Au': (0.125, 0.1), 'Cu': (0.0795, 0.005)},
'setup_name': 'PBE',
'type': 'qna-gga'}
atoms = L1_2(['Au','Cu'],latticeconstant=3.74)
calc = GPAW(mode=PW(300),
xc = QNA,
kpts=kpts,
txt='AuCu3_QNA.txt')
atoms.get_potential_energy()
.. autoclass:: gpaw.xc.qna.QNA
:members:
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