[ase-users] ase gui -build-nanoparticle generate crazy structures.

[Geng Sun]

Dear Ask,
Thank you very much for the update,
Best Wishes,
Geng
________________________________
From: Ask Hjorth Larsen <asklarsen at gmail.com>
Sent: Sunday, February 6, 2022 11:23 AM
To: Gaël Donval <gdonval at pm.me>
Cc: sungengdft at outlook.com <sungengdft at outlook.com>; ase-users <ase-users at listserv.fysik.dtu.dk>
Subject: Re: [ase-users] ase gui -build-nanoparticle generate crazy structures.

Am So., 23. Jan. 2022 um 15:29 Uhr schrieb Ask Hjorth Larsen
<asklarsen at gmail.com>:
>
> Hi,
>
>
> Am So., 23. Jan. 2022 um 14:36 Uhr schrieb Gaël Donval via ase-users <ase-users at listserv.fysik.dtu.dk>:
> >
> > Hi Geng,
> >
> > How do you know that structure is wrong, exactly?
> > In other words, which distance is wrong and what should be its value?
>
> About 2.4 (gold) vs desired 2.85, and the truncation of the cluster is very wrong.
>
> Indeed the nanoparticle dialog appears to be very broken. Does anybody have time to debug and fix this and add a test so we'll know if it misbehaves?

Leon Avakyan kindly contributed a fix to this problem
(https://gitlab.com/ase/ase/-/merge_requests/2630).

Best regards
Ask
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