GPAW does not work with meta-GGAs from Libxc
GPAW does not work with meta-GGAs from Libxc
Running gpaw 22.8.0 in Fedora 36 with the following input
from ase import Atoms
from gpaw import GPAW
d = 0.72
a = 10.0
atoms = Atoms('H2', positions=[(0, 0, 0), (0, 0, d)], cell=(a, a, a))
atoms.center()
calc = GPAW(nbands=1, xc='mgga_x_tpss+mgga_c_tpss')
atoms.calc = calc
print(atoms.get_potential_energy())
gives the following output
Effective grid spacing dv^(1/3) = 0.2083
iter time total log10-change:
energy eigst dens
iter: 1 08:37:43 4446176099395523584.000000
iter: 2 08:37:45 -133307219853689888.000000 +34.73 -0.05
iter: 3 08:37:48 -4621448802817105920.000000 +36.73 -0.19
See also libxc/libxc#427