I believe cartesian coordinate is orthogonal
http://en.wikipedia.org/wiki/Cartesian_coordinate_system
It is better to use reduced?
2014-08-22 7:23 GMT+04:00 Suman Chowdhury sumanchowdhur...@gmail.com:
Yes I have corrected entered the coordinated, because when the make the
supercell I am
No I don't think so..
On Fri, Aug 22, 2014 at 4:38 PM, Максим Арсентьев ars21031...@gmail.com
wrote:
I believe cartesian coordinate is orthogonal
http://en.wikipedia.org/wiki/Cartesian_coordinate_system
It is better to use reduced?
2014-08-22 7:23 GMT+04:00 Suman Chowdhury
To either use Cartesian or reduced is at choice, but you have to be
carefull in writing the proper numbers respecting your choice. Please
notice that other users of Siesta coincide in the same critic about the
k-grid of points that it should be more dense in the plane of study (x-y or
whatever)
I simply notice that you said that you want to optimize a two dimensional
sheet of germanium, so all atoms should be put in a plane (of your choice),
of course 2 atoms are allways in a plane but I wonder if for simplicity it
is preferable to write the coordinates of the atoms in the x-y plane.
But after optimization the 2D sheet no longer remains 2D. It must have some
non -zero buckling.
On Thu, Aug 21, 2014 at 9:54 PM, Sergio Ferrari
lic.sergio.ferr...@gmail.com wrote:
I simply notice that you said that you want to optimize a two dimensional
sheet of germanium, so all atoms
PLs give us the link of the literature. K point grid should be more dense.
Did you properly entered coordinates (cartesian are for ortogonal system)?
2014-08-21 21:04 GMT+04:00 Suman Chowdhury sumanchowdhur...@gmail.com:
But after optimization the 2D sheet no longer remains 2D. It must have
Yes I have corrected entered the coordinated, because when the make the
supercell I am getting the structure which I want but with zero z
coordinate and with much much longer lattice constant. Cartesian coordinate
can be of any system not necessarily of orthogonal system.
On Fri, Aug 22, 2014 at
Dear siesta user,
I am trying to optimize the two dimensional sheet of germanium. I am using
the pp given in the siesta website. The lattice constant given in the
literature is within 3.97 to 4.01 A with buckling 0.6 to 0.7 A. But each
time I run the siesta program I am getting the lattice
