[ase-users] Bulk Silicon Script

[Carsten Rostgaard]

If you want to do it manually, you can do like this: (ortho is the 
minimal orthorhombic unit cell, and nonortho is the primitive unit cell)

from ase import *
a = 5.43 # experimental lattice constant
ortho = Atoms(symbols='Si4', pbc=True, cell=[a / sqrt(2), a / sqrt(2), a],
              scaled_positions=[(.0, .0, .0),
                                (.5, .5, .5),
                                (.0, .5, .75),
                                (.5, .0, .25)])
nonortho = Atoms(symbols='Si2', pbc=True,
                 scaled_positions=[(.0, .0, .0), (.25, .25, .25)],
                 cell=.5 * a * array([[1, 1, 0],
                                      [1, 0, 1],
                                      [0, 1, 1]]))
view(ortho)
view(nonortho)

Good luck,
Carsten

Jakob Schiotz wrote:
> On Wednesday 14 January 2009, Burak Cankurtaran wrote:
>   
>> Hi,
>>
>> Has anyone have a script to generate bulk silicon?
>>
>> Thanks
>> Burak
>>     
>
> The ase.lattice.cubic module contains a function, Diamond, that sets up a 
> diamond lattice.  Try
>
>   
>>>> from ase import *
>>>> from ase.lattice.cubic import *
>>>> a = Diamond(size=(2,2,2), symbol="Si")
>>>> view(a)
>>>>
>>>>         
>
> See also https://wiki.fysik.dtu.dk/ase/ase/lattice.html#module-lattice
>
>
> /Jakob
>
>
>   

-- 
Carsten Rostgaard
Ph.D. Student, M.Sc.Eng (Applied Physics)
CAMD, Department of Physics, Technical University of Denmark
Room 221, Building 307, DTU, DK-2800 Kongens Lyngby, Denmark
E-mail: Carsten.Rostgaard at fysik.dtu.dk - Phone: +45 4525 3185