[ase-users] incorrectly ordered lattice vectors for vasp calculator

[Offermans Willem]

Dear ASE friends,

Changing the user input without notice is not a good idea, to my opinion.

A proposal for reorder with user confirmation request would be my idea.



Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 5 Nov 2018, at 07:40, Jens Jørgen Mortensen via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

On 11/1/18 4:49 PM, Noam Bernstein via ase-users wrote:
Does anyone else think that the fact that the ase vasp calculator just passes the cell vectors to vasp, without reordering them if the triple scalar product is negative, is a bug?  VASP certainly refuses to run with such a set of lattice vectors.


I think ASE should raise an exception for that case - not try to reorder lattice vectors.


Jens Jørgen



Noam
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