> To all respected siesta users,
> Thank you very much for helping me.
> I have used the usual way (not supercell) for hexagonal system of mine,
> using the method mostly discussed here in mailing list. In the .out file
> of variable cell, I have "Naive supercell factors: 885".
OK, so
To all respected siesta users,
Thank you very much for helping me.
I have used the usual way (not supercell) for hexagonal system of mine, using
the method mostly discussed here in mailing list. In the .out file of variable
cell, I have "Naive supercell factors: 885".
The result I
> Dear Andrei Postnikov,
> I am sorry if my words were confusing. Actually, it is not the matter
> of imitating at all. I just wanted to know if having supercell for some
> systems like bulk hexagonal helps to get better answers.
Dear Catrina,
OK, so you do not care about constructing supercell as
Dear Catrina,
Mind that you have periodical boundary conditions so your unit cell is
repeated infinite number of times in all directions. So, you only need
to construct a supercell if you want to break the symmetry (i.e.
introduce defects). Or if you want to imitate zero boundary conditions
(i.e. f
Dear Catrina
To perform a bilk calculation you will need a "supercell" anyway...
eventhough it is a 1x1x1 supercell for pure bulk phases or bigger ones for
other porpouses. Apart of that the parameters u gave in your mail dosent
help that much to help you.
The cell parameters for
Dear Andrei Postnikov,
I am sorry if my words were confusing. Actually, it is not the matter
of imitating at all. I just wanted to know if having supercell for some
systems like bulk hexagonal helps to get better answers.
I didn't enclose their article to keep it from judgements, but in a
present
> To all respected siesta users:
>
> Considering
> an article on a hexagonal lattice, written by authors who have worked
> with siesta, I have encountered that they have used 6x6x2 supercell for
> their "bulk" system !!!
Dear Catrina:
if it is really supercell used in their calculation and not jus
To all respected siesta users:
Considering
an article on a hexagonal lattice, written by authors who have worked
with siesta, I have encountered that they have used 6x6x2 supercell for
their "bulk" system !!!
I need to know how they have done it to
generate the appropriate supercell for better op
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