[ase-users] Question about Basin hopping

[Jens Jørgen Mortensen]

On 03/25/2018 11:33 AM, Dianwei Hou via ase-users wrote:
> Hi,
>
> I do some tests about Minima hopping and Basin hopping and use the 
> code here:

Do we have any Basin hopping experts who can help?  Michael?

Jens Jørgen

>
> fromaseimportAtoms,Atomfromase.buildimportfcc110fromase.optimize.minimahoppingimportMinimaHopping*from 
> *ase.calculators.vasp*import *Vasp 
> fromase.constraintsimportFixAtoms,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.indexforatominatomsifatom.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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