[ase-users] Repeat cell

[Iyemperumal, Satish Kumar]

Thank you.

Best,
Satish

________________________________________
From: SKLENARD Benoit 242444 [Benoit.SKLENARD at cea.fr]
Sent: Sunday, January 10, 2016 1:58 PM
To: Iyemperumal, Satish Kumar; ase-users at listserv.fysik.dtu.dk
Subject: RE:Repeat cell

Dear Satish,

You can use the repeat() method from the Atoms class (see https://wiki.fysik.dtu.dk/ase/ase/atoms.html) or just:
atoms *= (2,2,1)

Best,

Ben
________________________________________
De : ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] de la part de Iyemperumal, Satish Kumar [siyemperumal at wpi.edu]
Envoyé : samedi 9 janvier 2016 06:52
À : ase-users at listserv.fysik.dtu.dk
Objet : [ase-users] Repeat cell

Hello all ASE users

I want to repeat my hexagonal surface slab by 2(in x), 2 (in y) and no repeat in z axis. How can I repeat the unit cell from python commands such that I could measure the bond distances across the neighboring unit cells.

I tried
1) s = cut(struct,extend=1.1)      #struct is my atoms object. Used extend=1.1 so that I could include the missing bonds beyond my unit cell. But I get the following error

AttributeError: 'numpy.ndarray' object has no attribute 'step'

2) I tried the repeat method as given in the follwoing link
https://wiki.fysik.dtu.dk/ase/epydoc/ase.test.repeat_FixAtoms-pysrc.htmlhttps://wiki.fysik.dtu.dk/ase/epydoc/ase.test.repeat_FixAtoms-pysrc.html

I am able to repeat the structures but I don't know why there is extra vacuum in between the images in x and y direction (refer attachment).

Thank you for you time.



Best,
Satish