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 >
