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  • gpawgpaw
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  • #650

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

Edited Nov 07, 2022 by Susi Lehtola
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