Hi Abhishek,
As far as I understand, for a molecule you can use any (consistent)
box size. In particular if you specify "LatticeConstant 1.2 Ang"
you get a box 20% larger than putting "LatticeConstant 1.0 Ang" ...
right ?.
Why should you need to change the code ?.
Regards,
Roberto
On Mon, 20 Aug 2012, Abhishek Asthana wrote:
Nick,
Thank you for your response.
I am trying to study how dipole moments of various molecules evolve in time
and when I put in my lattice vectors, like you suggested, for some
reason SIESTA does not output dipole moment.
So i need to find a way to increase the size of the box by changing
the SIESTA code to change the default of 10% more in each direction to
something else. Can someone tell me what subroutine to change to do this?
Abhishek
On Mon, Aug 20, 2012 at 11:42 PM, Nick Papior Andersen <[email protected]
wrote:
What do you mean "10% more". If you specify a cell:
LatticeConstant 1.0 Ang
%block LatticeVectors
2. 0. 0.
0. 2. 0.
0. 0. 2.
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
it will be 2x2x2 Angstrom^3.
Nick
2012/8/21 Abhishek Asthana <[email protected]>
Hi!
SIESTA assumes a box that is 10% more than the maximum coordinate in that
particular direction. If I need to change this so that the box is now 20%
more than the maximum coordinate, which subroutine do I need to change for
this purpose?
Thanks.
Abhishek
