I found it. You can change the 10% tolerance to whatever you like by changing it in "automatic_cell.f" file.
Abhishek On Tue, Aug 21, 2012 at 1:27 PM, Abhishek Asthana <[email protected]>wrote: > 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 >>>>> >>>>> >>>> >>>> >>> >
