[ase-users] [Jacapo] A "set_" version of the function get_ucgrid( )

[John Kitchin]

there is no calculator method for doing that, because it as  property
of the atoms, not the calculator. You should set the unit cell of your
atoms object like this:

atoms.set_cell([[a,b,c],[d,e,f],[g,h,i]])

you also need to be aware of whether you want to scale the atoms to
the new unit cell size or not. see this example:
http://gilgamesh.cheme.cmu.edu/jacapo/jacapo/2-bulk/2.2-unitcell-optimization/2.2.0-unit-cell-optimization.html#manual-lattice-constant-determination


In general you should avoid using set_ methods in Jacapo. The
preferred method is:

calc.set(arg=value)

this method does not modify the ncfile until it is necessary for a
calculation, and then only changes the ncfile if a change is actually
made. all the set_ methods immediately change the ncfile, and usually
immediately change the status to 'new'. there is no checking to see if
a change is actually made with set_ methods.

John

-----------------------------------
John Kitchin
Assistant Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu





On Tue, Mar 15, 2011 at 7:00 AM,
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>   1. [Jacapo] A "set_" version of the function get_ucgrid( )
>      (Sharon Chou)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 14 Mar 2011 14:56:32 -0700
> From: Sharon Chou <cnorahs at stanford.edu>
> Subject: [ase-users] [Jacapo] A "set_" version of the function
>        get_ucgrid( )
> To: ase-users at listserv.fysik.dtu.dk
> Message-ID: <4D7E8F10.2040401 at stanford.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Is there a function that does the equivalent of "set_ucgrid( )" ? Or
> some way to set the size of the unit cell grid?
>
> The closest I found was set_fftgrid( ), but changing the FFT grid size
> (soft or hard) doesn't seem to change the unit cell grid size...
>
> Thank you for your help!
>
>
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