[ase-users] bug report ASE

[Felix Hanke]

Hi,

On 10-10-28 11:00 AM, ase-users-request at listserv.fysik.dtu.dk wrote:
> ________________________________________
> From:ase-users-bounces at listserv.fysik.dtu.dk  [ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Kurt Lejaeghere [Kurt.Lejaeghere at UGent.be]
> Sent: 27 October 2010 18:33
> To:ase-users at listserv.fysik.dtu.dk
> Subject: [ase-users] bug report ASE
>
> Dear ASE mailing list users
>
> during my first uses of ASE I stumbled upon two presumable bugs:
>
> - the gui is not able to visualize atoms if they have been given a
> magnetic moment (reloading the system and removing the magnetic moment
> works however)
> - for the implementation of VASP (VASP.py), ICHARG is a (integer)
> number, not a boolean
>
> With kind regards
>
> Kurt Lejaeghere
> Ghent University, Belgium
I attempted to recreate your bug with a simple script along the lines:

from ase.all import *
atoms = read('geometry.in')  # read 6 atoms
magmoms = [0, 1, 0, 0, 1, 0]
atoms.set_initial_magnetic_moments(magmoms)
view(atoms)

This works perfectly fine. If ase.gui is unable to visualize something 
that simple, it sounds like a genuine bug that should probably be fixed. 
Would you be able to send sample input files or instructions that are 
sufficient to recreate your problem?

Thanks a lot,
Cheers,
Felix

-- 
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Felix Hanke
The Surface Science Research Centre
The University of Liverpool
Liverpool, L69 3BX, UK
phone: +44 151 794 3878
email: hanke at liverpool.ac.uk
web:   http://pcwww.liv.ac.uk/~hanke/
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