[ase-users] [ase-developers] ASE calculator interface proposal

[Jens Jørgen Mortensen]

Den 23-01-2013 16:43, Jens Jørgen Mortensen skrev:
> Den 23-01-2013 15:51, John Kitchin skrev:
>
>>
>> You should also be able to specify cartesian coordinates for kpts.
>
> I don't see how we can make that work also with the kpts keyword. Are 
> you suggesting another keyword?  One could just do 
> kpts=np.dot(atoms.cell, cartesian_kpts.T)/(2*np.pi).

That should have been:

   kpts=np.dot(cartesian_kpts, atoms.cell.T)/(2*np.pi)

Jens Jørgen

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