[ase-users] precon with NEB is not working for non periodic system

[Alaithan, Zainab]

Dear James,

If I construct your own preconditioner object as you suggested I get the following error:

   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/neb.py", line 514, in get_forces
rank=0 L20:     precon_forces = self.precon.apply(forces,index=slice(1, -1))
rank=0 L21: TypeError: apply() got an unexpected keyword argument 'index'

I think because the precon in the NEB object expects a string not and object. I also attempted to modify the optimize/precon/neighbors.py  to set r_cut and r_NN as follows;


    if max(extent) ==0:
        r_cut = 2.5
        r_NN = 1.8
        return r_NN


but I got the following error:

rank=3 L16:     self.atoms.get_forces()
rank=3 L17:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/neb.py", line 753, in get_forces
rank=3 L18:     forces = super().get_forces()
rank=3 L19:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/neb.py", line 510, in get_forces
rank=3 L20:     self.precon = PreconImages(self.precon, images)
rank=3 L21:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/optimize/precon/precon.py", line 1278, in __init__
rank=3 L22:     P0 = make_precon(precon, images[0], **kwargs)
rank=3 L23:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/optimize/precon/precon.py", line 1218, in make_precon
rank=3 L24:     precon.make_precon(atoms)
rank=3 L25:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/optimize/precon/precon.py", line 621, in make_precon
rank=3 L26:     self.estimate_mu(atoms)
rank=3 L27:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/optimize/precon/precon.py", line 426, in estimate_mu
rank=3 L28:     dE_p_plus_v = -atoms_v.get_forces().reshape(-1)
rank=3 L29:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/atoms.py", line 714, in get_forces
rank=3 L30:     forces = self._calc.get_forces(self)
rank=3 L31:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/calculators/calculator.py", line 519, in get_forces
rank=3 L32:     return self.get_property('forces', atoms)
rank=3 L33:   File "/rdsgpfs/general/user/za1417/home/anaconda3/lib/python3.7/site-packages/ase/calculators/singlepoint.py", line 45, in get_property
rank=3 L34:     'The property "{0}" is not available.'.format(name))
rank=3 L35: ase.calculators.calculator.PropertyNotImplementedError: The property "forces" is not available.


Best Regards,
Zainab,
________________________________
From: James Kermode <james.kermode at gmail.com>
Sent: 23 April 2021 11:52
To: Alaithan, Zainab <z.alaithan17 at imperial.ac.uk>; Ase Developers <ase-users at listserv.fysik.dtu.dk>
Subject: Re: precon with NEB is not working for non periodic system


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Hi Zainab,



Thanks for reporting this.



As a short-term fix, you can construct your own preconditioner object with specified nearest neighbour and cutoff distances, e.g.



from ase.optimize.precon import Exp

precon = Exp(r_NN=1.5, r_cut=3.0)

…

neb = NEB(images, precon=precon)



In the longer term, I’m sure it will be possible to adapt these heuristics to work well also with non-periodic system. If you provide a complete script and ideally open an issue I’ll take a look.



Best wishes,

James



From: ase-users <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Alaithan, Zainab via ase-users <ase-users at listserv.fysik.dtu.dk>
Date: Wednesday, 21 April 2021 at 20:52
To: Ase Developers <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] precon with NEB is not working for non periodic system

Dear ASE developers,



Thank you for your brilliant work. ASE has helped so much so far. However, I am running into a small problem with using NEB with precon for my system because it is not periodic. In estimating the nearest neighbour list there is the following code:



    r_cut = 1.0

    phi = (1.0 + np.sqrt(5.0)) / 2.0  # Golden ratio



    # cell lengths and angles

    a, b, c, alpha, beta, gamma = cell_to_cellpar(atoms.cell)

    extent = [a, b, c]

    # print('estimate_nearest_neighbour_distance(): extent=%r' % extent)



    while r_cut < 2.0 * max(extent):

        # print('estimate_nearest_neighbour_distance(): '

        #            'calling neighbour_list with r_cut=%.2f A' % r_cut)

        i, j, rij, fixed_atoms = get_neighbours(

            atoms, r_cut, self_interaction=True,

            neighbor_list=neighbor_list)

        if len(i) != 0:

            nn_i = np.bincount(i, minlength=len(atoms))

            if (nn_i != 0).all():

                break

        r_cut *= phi

    else:

        raise RuntimeError('increased r_cut to twice system extent without '

                           'finding neighbours for all atoms. This can '

                           'happen if your system is too small; try '

                           'setting r_cut manually')





Because, my system is not periodic max extent = 0 and rcut is immediately bigger that 2.0 * max(extent), which gives me the error:

'increased r_cut to twice system extent without '

                           'finding neighbours for all atoms. This can '

                           'happen if your system is too small; try '

                           'setting r_cut manually'





 What is the best way to overcome this problem, how can I manually set rcut from inside the NEB object?



Best Regards,
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