[ase-users] ase-users Digest, Vol 102, Issue 6

[Robert Arbon]

Fmax is the largest norm of the NEB force on any of the atoms.

See in Optimize.py the ‘converged’ method:
"""Did the optimization converge?"""
if forces is None:
    forces = self.atoms.get_forces()
if hasattr(self.atoms, 'get_curvature'):
    return ((forces**2).sum(axis=1).max() < self.fmax**2 and
            self.atoms.get_curvature() < 0.0)
return (forces**2).sum(axis=1).max() < self.fmax**2
Rob
 


> On 5 Dec 2016, at 11:00, ase-users-request at listserv.fysik.dtu.dk wrote:
> 
> Send ase-users mailing list submissions to
> 	ase-users at listserv.fysik.dtu.dk
> 
> To subscribe or unsubscribe via the World Wide Web, visit
> 	https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> or, via email, send a message with subject or body 'help' to
> 	ase-users-request at listserv.fysik.dtu.dk
> 
> You can reach the person managing the list at
> 	ase-users-owner at listserv.fysik.dtu.dk
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of ase-users digest..."
> 
> 
> Today's Topics:
> 
>   1. neb convergence criterium? (Markus Kaukonen)
>   2. neb documentation hard to understand (Markus Kaukonen)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Sun, 4 Dec 2016 20:44:47 +0200
> From: Markus Kaukonen <markus.kaukonen at iki.fi>
> To: ase-users at listserv.fysik.dtu.dk
> Subject: [ase-users] neb convergence criterium?
> Message-ID:
> 	<CAOQ4RaH=5Tin-MRvo8gCrA1z5TiK7NWKSJy5bjQEeqXE3CAWpA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear All,
> 
> Could someone clarify what is the convergence criterium when using neb for
> diffusion?
> 
> Is it Fmax on any image?
> 
> Terveisin, Markus
> 
> -- 
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen at iki.fi
> --office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
> --home: Viinirinne 3 F 12, 02630 Espoo, FIN
> --tel: h 045-1242068
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20161204/f771c10b/attachment-0001.html>
> 
> ------------------------------
> 
> Message: 2
> Date: Mon, 5 Dec 2016 10:15:41 +0200
> From: Markus Kaukonen <markus.kaukonen at iki.fi>
> To: ase-users at listserv.fysik.dtu.dk
> Subject: [ase-users] neb documentation hard to understand
> Message-ID:
> 	<CAOQ4RaFf7H6MkwgfsQo+MWi9UknKA0pvS5Nf55O-ROcrjxZubg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear All,
> 
> I'm trying to understand the traj file in connection with neb calculations.
> 
> In
> https://wiki.fysik.dtu.dk/ase/ase/neb.html#the-neb-class
> 
> there are lines:
> 
> """
> 
> For the example above, you can write the images to individual trajectory
> files like this:
> 
> for i in range(1, 4):
>    qn.attach(io.Trajectory('A2B-%d.traj' % i, 'w', images[i]))
> 
> """
> 
> but I cannot find anything related to 'qn'
> 
> 
> Another thing:
> How does one get the energy related to a traj structure file?
> Is the easiest way:
> """
> atoms = read('A.traj')
> print(atoms.get_calculator().get_potential_energy(image))
> """
> 
> Terveisin, Markus
> 
> -- 
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen at iki.fi
> --office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
> --home: Viinirinne 3 F 12, 02630 Espoo, FIN
> --tel: h 045-1242068
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20161205/f980f185/attachment-0001.html>
> 
> ------------------------------
> 
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> 
> End of ase-users Digest, Vol 102, Issue 6
> *****************************************

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20161205/a0164da4/attachment.html>