[ase-users] energies are lost when switch on remove_rotation_and_translation in NEB

[Michael Joseph Waters]

Hi Ask,

I posted a related issue on the gitlab page about this. I've been wondering what the downsides of having the option to rotate the cached forces (and other vector properties) from a calculator? I know that externally applied fields would not be rotated, but perhaps we should think about a means storing them in the long run?

Best,
-Mike
________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Ask Hjorth Larsen via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Thursday, January 23, 2020 11:40 AM
To: GENG SUN <gengsun at ucla.edu>
Cc: ase-users <ase-users at listserv.fysik.dtu.dk>
Subject: Re: [ase-users] energies are lost when switch on remove_rotation_and_translation in NEB

Dear Geng,

Am Do., 16. Jan. 2020 um 19:20 Uhr schrieb GENG SUN via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Hello ASE users,
>
> I found that when I switch on remove_rotation_and_translation=True in NEB module of ASE, the trajectory generated by the optimizers (BFGS for example) will not contain any energies and forces calculated. This will cause some difficulties to monitor the process of NEB calculations.
>
> Is there a simple way to fix that?

The rotation and translation invalidates the previously calculated
energies for all images.

The energies won't be plotted unless *all* images have energies.  The
energies are calculated for intermediate images during NEB, but not
initial and final images, since those don't move.

Therefore: Most likely you just need to recalculate them manually for
initial and final image and they should all show up.

Best regards
Ask

>
> Thank you very much in advance.
>
> Best,
>
> Geng
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