naromero

from ase import Atoms, PickleTrajectoryfrom ase.optimize.lbfgs import LBFGS, LBFGSLineSearchfrom gpaw import GPAW, Mixer, MixerSum, ConvergenceError, PoissonSolverfrom gpaw.poisson import PoissonSolverfrom 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 = 2# Makes Python traceback appear only on the root processorimport sysfrom gpaw.mpi import worldfrom ase.utils import devnullif world.rank != 0:    sys.stderr = devnullbulk = read('qn.traj')calc = GPAW(gpts=(120, 120, 120),            maxiter=100,            mode = 'fd',            poissonsolver = ps,            nbands = 600,            spinpol = False,            xc = 'LDA',            width = 0.01,            mixer = Mixer(0.10, 5, 100.0),             # mixer = MixerSum(0.1, 5, 100.0), # spinpol = True            eigensolver = es,            txt = 'Au_bulk.out')bulk.set_calculator(calc)# spinpol = True# magmom = 2.0# mms = [magmom for i in range(len(bulk))]# bulk.set_initial_magnetic_memonts(mms)world.barrier() # make sure things are synchronizedmode = 'a'traj = PickleTrajectory('qn.traj', mode, bulk)relax = LBFGS(bulk, logfile = 'qn.log', trajectory = traj, restart= 'qn.pckl')relax.replay_trajectory('qn.traj')relax.run(fmax=0.05, steps=10)