naromero

from ase import Atomsfrom gpaw import GPAW, Mixer, ConvergenceError, PoissonSolver from gpaw.utilities.timing import Timerfrom gpaw.eigensolvers.rmm_diis import RMM_DIISps = PoissonSolver(nn='M', relax='GS', eps=1e-9)es = RMM_DIIS(keep_htpsit=False)from gpaw.hs_operators import MatrixOperatorMatrixOperator.nblocks = 3class MyGPAW(GPAW):        timer_class = Timera = 4.08bulk = Atoms('Au4', positions=((0, 0 ,0),                               (0.5, 0.5, 0),                               (0.5, 0, 0.5),                               (0, 0.5, 0.5)), pbc=True)bulk.set_cell((a,a,a), scale_atoms=True)bulk = bulk.repeat((6, 6, 6))calc = MyGPAW(gpts=(192, 192, 192),            maxiter=36,            mode = 'fd',            poissonsolver=ps,            nbands = 4800,            xc = 'LDA',            width = 0.01,            mixer = Mixer(0.10,3),            eigensolver = es,            txt = 'Au_bulk.out')bulk.set_calculator(calc)try:    bulk.get_potential_energy()except ConvergenceError:    pass