Thanks Can you send me an example ? so that I will try to understand it , because i am still confused
thanks On Fri, Dec 2, 2011 at 9:23 PM, Gomes Rocha <[email protected]> wrote: > Mohammad > > an input file of siesta is where you will set the parameters to > perform your calculations. > You do not need exactly to "calculate" them, you must define them. You > define them > based on your target system, in this case the nanotube. > > Think that your nanotube is trapped inside a box and this box will be > repeated > all over the space. The %block lattice vector command defines the size > of this box with a set of 3 vectors as shown in the example you are > looking at. > Imagine your nanotube inside this box. The coordinates of the atoms > themselves > are specified below inside %block AtomicCoordinatesAndAtomicSpecies. > And think that the lattice vector constant is simply a factor that > multiplies > the vectors which define your box. > > I recommend you to draw the vectors in a piece of paper and visualize this > "imaginary" box as 25 Ang (lattice constant) larger... Then try to imagine > the > atoms of the carbon nanotube inside it. > > best > > CGRocha > > On 2 December 2011 10:18, Mohammad Goodarzi <[email protected]> > wrote: > > Dear CGRocha > > > > I would like to calculate all the following information for a nanotube, > how > > can I calculate it ? > > for example how to calculate a LatticeConstant for a nanotube ? > > how to calculate the block Latticevectors? it should be a matrix 3*3? why > > and how to calculate it ? > > it is matter if we doped for example Pt in nanotube? > > > > LatticeConstant ? Ang > > > > %block LatticeVectors > > ? ? ? > > ? ? ? > > ? ? ? > > %endblock LatticeVectors > > > > > > Kind Regards > > Mohammad > > > > > > > > > > On Thu, Dec 1, 2011 at 10:21 PM, Gomes Rocha <[email protected]> > wrote: > >> > >> What exactly you did not understand? > >> > >> CGRocha > >> > >> On 1 December 2011 17:07, Mohammad Goodarzi <[email protected] > > > >> wrote: > >> > Dear > >> > > >> > I would like to calculate following parameters for a (8,0) doped Mg > >> > nanotube, > >> > but i can not, can anyone explain how to calculate this ? > >> > > >> > I saw that Marcos mention somthing like this , but i did not fully > >> > understand > >> > http://www.mail-archive.com/[email protected]/msg02462.html > >> > > >> > can anyone explain it ? > >> > > >> > LatticeConstant > >> > > >> > %block LatticeVectors > >> > > >> > %endblock LatticeVectors > >> > > >> > > >> > Thanks > > > > >
