[ase-users] ASE-Orca interface

[Andrew Rosen]

Try defining the calculator within the 'for' loop where you set the
calculator to an atoms object.

On Tue, Feb 13, 2018, 9:39 AM Charles-Alexandre Mattelaer via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hi all
>
> I wanted to perform a minimal energy path (MEP) calculation using ORCA
> handling all energies and gradients. The ORCA website mentions ASE amongst
> several other options (
> https://sites.google.com/site/orcainputlibrary/geometry-optimizations/minimum-energy-path-calculations).
> However, for this to work a self-written orca-interface had to be
> implemented.
>
> I got the interface working, but I'm having a particular issues using the
> NEB function. I implemented two copies of the script I use to perform the
> MEP calculation (aptly named). Using 'NEB' ASE returns an error indicating
> that all images are using the same calculator. Switching to the
> 'SingleCalculatorNEB' solves it and runs without problems (if keywords that
> are not defined have been commented out).
>
> This got me wondering though: the syntax used is similar to that present
> in NEB documentation or tutorials. Could the problem be in pre-defining the
> calculator together with the options?
>
> I also read in a VASP thread that calculations should be performed in a
> respective directory for each image. Might this apply to the ORCA interface
> aswell? If so, could anyone please help in how I should implement this in
> the config-file? I only started understanding python for this cause and am
> a complete novice...
>
> Kind regards and thanks in advance for any help
>
> Charles-Alexandre Mattelaer
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