Hi Roberto, I am trying to study how dipole moments of various molecules evolve in time and when I put in my lattice vectors and constant, 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. Abhishek On Tue, Aug 21, 2012 at 6:43 AM, R.C.Pasianot <[email protected]> wrote: > > 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 >>>> >>>> >>> >>> >>
