naromero

from ase import Atoms, PickleTrajectory, read# from ase import Atomsfrom gpaw import GPAW, Mixer, MixerSum, ConvergenceError, PoissonSolverfrom gpaw.utilities.timing import TAUTimerfrom gpaw.poisson import PoissonSolverfrom gpaw.eigensolvers.rmm_diis import RMM_DIIS# ps = PoissonSolver(nn='M', relax='GS', eps=1e-9)es = RMM_DIIS(keep_htpsit=False)# es = RMM_DIIS(keep_htpsit=False, blocksize=10)from gpaw.hs_operators import MatrixOperatorMatrixOperator.nblocks = 1# Makes Python traceback appear only on the root processorimport sysfrom gpaw.mpi import worldfrom ase.utils import devnullif world.rank != 0:    sys.stderr = devnullfrom gpaw import parsize_bandscores = world.sizeif parsize_bands is None:    parsize_bands = 1prefix = 'Au_bulk3x3x3_%d_%d' % (cores, parsize_bands)class MyGPAW(GPAW):    timer_class = TAUTimer    a = 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((3, 3, 3))calc = GPAW(h = 0.18,            maxiter = 5,            mode = 'fd',#            poissonsolver = ps,            nbands = 650,            xc = 'LDA',            width = 0.01,            mixer = Mixer(0.10, 3),            eigensolver = es,            txt = prefix + '.out')bulk.set_calculator(calc)try:    bulk.get_potential_energy()except ConvergenceError:    pass