[ase-users] dumbell creation

[Darío Fdez-Pello Lois]

sorry, last line should read
li.calc.write('d001.gpw')

Cheers!

2015-03-12 23:21 GMT+01:00 Darío Fdez-Pello Lois <pello.lois at gmail.com>:

> Dear all,
>
> Does anybody know how to create a dumbell from a given structure?
> I've tried this but without fortune:
>
> [..]
> li = BodyCenteredCubic(size=(N,N,N),symbol='Li',latticeconstant=a0)
> li[5].position -= 1/2*d*u
> new_pos = li[5].position + d*u
> li.append(Atom('Li',(new_pos[0],new_pos[1],new_pos[2])))
> li.calc = GPAW(mode=PW(ecut), xc='PBE', kpts={'size':
> (k/N,k/N,k/N),'gamma': True}, usesymm=None)
> dyn = FIRE(li,trajectory='d001.traj')
> dyn.run(fmax=0.05)
> mo.calc.write('d001.gpw')
>
> Thanks in advance!!
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20150312/f93160b9/attachment.html>