[ase-users] Question about Basin hopping

[Dianwei Hou]

Hi,

I do some tests about Minima hopping and Basin hopping and use the code
here:

from ase import Atoms, Atomfrom ase.build import fcc110from
ase.optimize.minimahopping import MinimaHopping*from
*ase.calculators.vasp* import *Vaspfrom ase.constraints import
FixAtoms, Hookean
# Make the Pt 110 slab.atoms = fcc110('Pt', (2, 2, 2), vacuum=7.)
# Add the Cu2 adsorbate.adsorbate = Atoms([Atom('Cu',
atoms[7].position + (0., 0., 2.5)),
                   Atom('Cu', atoms[7].position + (0., 0.,
5.0))])atoms.extend(adsorbate)
# Constrain the surface to be fixed and a Hookean constraint between#
the adsorbate atoms.constraints = [FixAtoms(indices=[atom.index for
atom in atoms if
                                 atom.symbol=='Pt']),
               Hookean(a1=8, a2=9, rt=2.6, k=15.),
               Hookean(a1=8, a2=(0., 0., 1., -15.),
k=15.),]atoms.set_constraint(constraints)
# Set the calculator.calc = Vasp(prec='Accurate', xc='PBE', encut =
450.0, ibrion=2, potim = 0.1, nsw = 10, kpts = [1,1,1], sigma=0.10,
ismear = 0, npar=4)atoms.set_calculator(calc)
# Instantiate and run the minima hopping algorithm.hop = MinimaHopping(atoms,
                    Ediff0=2.5,
                    T0=4000.)hop(totalsteps=10)

When I do the test of Basinhopping. I replace the code here:

hop = MinimaHopping(atoms,Ediff0=2.5,T0=4000.)
hop(totalsteps=10)

with

bh = BasinHopping(atoms=system,temperature=100 * kB,
dr=0.5,optimizer=LBFGS,fmax=0.1)

How can I control the steps of Basin hopping runing?

To add  bh.run(steps=10) behind the "bh = ..." line or other method?
Could someone help me? Thank you very much.

Best regards,

Dianwei Hou
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