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 >> > >
