GPAW: DFT and beyond within the projector-augmented wave method

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). The wave functions can be described with:

  • Plane-waves (pw)

  • Real-space uniform grids, multigrid methods and the finite-difference approximation (fd)

  • Atom-centered basis-functions (lcao)

>>> # H2-molecule example:
>>> from ase import Atoms
>>> from gpaw import GPAW, PW
>>> h2 = Atoms('H2', [(0, 0, 0), (0, 0, 0.74)])
>>> h2.center(vacuum=2.5)
>>> h2.cell
array([[ 5.  ,  0.  ,  0.  ],
       [ 0.  ,  5.  ,  0.  ],
       [ 0.  ,  0.  ,  5.74]])
>>> h2.positions
array([[ 2.5 ,  2.5 ,  2.5 ],
       [ 2.5 ,  2.5 ,  3.24]])
>>> h2.calc = GPAW(xc='PBE', mode=PW(300), txt='h2.txt')
>>> h2.get_potential_energy()
-6.6237575005960494
>>> h2.get_forces()
array([[  9.37566400e-14,   4.40256983e-14,  -6.44750360e-01],
       [ -9.98454736e-14,   4.37862132e-14,   6.44750360e-01]])
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