[Pw_forum] mixed supercells

[Jess Wellendorff]

The VNL "Interface Builder" would make it very easy for you to build a 
minimum-strain interface:

http://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html


On 09/21/2016 03:04 PM, Lorenzo Paulatto wrote:
> Dear Lorenzo,
> you cannot specify different periodicity, you have to build a 
> super-cell, as big as the 3x3 cell of the first material, or the 2x2 
> cell of the second, then you fill it with 9 units of the first 
> material and 4 of the other. This can be done by hand (the first time 
> it'll take you an hour or two), or there are some softwares that can 
> help you I have never used one, as hence I cannot recommend any.
>
>
> On 21 September 2016 at 14:46, Lorenzo Pedrazzetti 
> <lorenzo.pedrazzetti at polimi.it <mailto:lorenzo.pedrazzetti at polimi.it>> 
> wrote:
>
>     Good afternoon,
>
>     I am trying to model the interface between two solid with
>     different cella parameter. By looking at their experimental cell
>     value I am supposed to stack a 3x3 slab onto a 2x2 slab made of
>     different material.
>
>     My problemi s the “CELL_PARAMETERS” card; i found some
>     difficulties to understand how to specify the different
>     periodicity of the two materials.
>
>     Thanks a lot,
>
>     Lorenzo.
>
>
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>
>
> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/ 
> <http://www-int.impmc.upmc.fr/%7Epaulatto/>
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark

web:   www.quantumwise.com
email: jess.wellendorff at quantumwise.com
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