I have never heard of it increasing the size of the unit cell... So I am not familiar with that.
Nick 2012/8/21 Abhishek Asthana <[email protected]> > 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 >>> >> >> >
