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()