[CP2K-user] [CP2K:16739] New user

[Thomas Kühne]

Dear Matthew, 

using the following small program you can generate arbitrary 
replications of the unit cell of Si in the diamond structure. I.e. 
entering 2 2 2 should do the job … 

Best, 
Thomas


> Am 17.03.2022 um 13:34 schrieb Matthew Ayoola <ayoolaimisi at gmail.com>:
> 
> Hi,
> 
> I am a new cp2k user trying to generate a python code for Silicon bulk with 64 atoms. I want to use this result on Visual Molecular Dynamics (VMD). Please, I will be greatly obliged if someone possibly help with either the coordinates of the 64 atoms that I can use on VMD or with the python code to run/display the 64 atoms. 
> 
> An example of Silicon bulk coordinate with 8 atoms is this:
> 8
> 
> 
> 
> Si 0.000000000    0.000000000    0.000000000
> 
> Si 0.000000000    2.715348700    2.715348700
> 
> Si 2.715348700    2.715348700    0.000000000
> 
> Si 2.715348700    0.000000000    2.715348700
> 
> Si 4.073023100    1.357674400    4.073023100
> 
> Si 1.357674400    1.357674400    1.357674400
> 
> Si 1.357674400    4.073023100    4.073023100
> 
> Si 4.073023100    4.073023100    1.357674400
> 
> 
> 
> 
> 
> Thank you so much,
> 
> Matthew
> 
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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