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Running a GPAW Calculation with GPU libxc Functionals
- in GPAW there are two ways one can specify a libxc functional, the method shown here with the "+" symbol, or by adding a simpler "short_name" to the top of gpaw/xc/libxc.py.
- generate the setup for the GPU functional you are interested in (search for _GPU in xc_funcs.h in libxc for list of currently ported functionals). For example:
Code Block gpaw-setup -f GGA_X_RPBE_GPU+GGA_C_PBE_GPU H
- add path to the above generated setup to GPAW_SETUP_PATH environment variable
- run the script specifying the GPU functional, for . For example:
Code Block #!/usr/bin/env python from ase import * from gpaw import GPAW a = 5.0 H = Atoms([Atom('H',(a/2, a/2, a/2), magmom=1)], pbc=False, cell=(a, a, a)) H.set_calculator(GPAW(nbands=1, h=0.2, convergence={'eigenstates': 1e-3},txt='H.txt', xc='GGA_X_RPBE_GPU+GGA_C_PBE_GPU')) e = H.get_potential_energy()
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