Dear Siesta users,
I solved my initial problem and I'm posting here the solution even if
it probably won't be of any help! :)
I just needed to have a look at
http://www.cryst.ehu.es/cryst/get_kvec.html to find out that X point
in my BZ is (0,1/2,0)...here's the missing factor 2!
Anyway now I have
Bandlinescale is not given in input file thus default value is used (pi/a).
Correct me if I'm wrong, but if it were a matter of Bohr/Angstrom
conversion we would have lattice vectors and bands lines given with
respect to a lattice constant defined with different units, isn't it?
As far as I know
Bohr / Angstrom conversion?
On Thu, Feb 10, 2011 at 3:47 PM, pietro bonfa wrote:
> Dear Siesta users,
>
> I have a problem that I wasn't able to overcome despite it has been largely
> discussed in this mailing list.
> The following BandLines block is from the input file that have been given
> t
Dear Siesta users,
I have a problem that I wasn't able to overcome despite it has been largely
discussed in this mailing list.
The following BandLines block is from the input file that have been given
to me by Prof. Felix Yudarin:
LatticeConstant 1.98 Ang
%block LatticeVectors
2.828427
