On Fri, Aug 1, 2014 at 9:14 AM, Michael Florian Peintinger <michael.peintinger@gmail.com> wrote:
Dear all,

I use the following command to auto-complete molecular fragments
that extent to the outer side of the unit cell:

load "" {444 666 1};display within(molecule, cell=555);

What I would like to do now is to create a supercell and then
use this supercell for the auto-completion.

I tried combinations like:
load "" {1 1 1} supercell {3 3 1};display{666 444 1};display
within(molecule, cell=555);

 load "" {444 666 1} supercell {3 3 1}
 display within(molecule, cell=555);

should work.



Dr. Michael F. Peintinger


MPI für Chemische Energiekonversion
Abteilung für Molekulare Theorie und Spektroskopie
Stiftstrasse 34 - 36
D-45470 Mülheim an der Ruhr


Tel.: +49 (0)208 306 - 3584
Fax : +49 (0)208 306 - 3951

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Robert M. Hanson
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If nature does not answer first what we want,
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