lmartinsamos at gmail.com
Fri Sep 7 11:23:18 CEST 2012
DEar Riubin, a supercell is just when you replicate along x,y and z a
primitive cell. The cell paramenters are such just (in the orthorombic
case): number_of_replicas_along_x * a, number_of_replicas_along_y*b,
number_of_replicas_alog_z * c, where a, b, and c are the primitive cell
parameters. For better understanding all this you should read an
introduction to crystallography and solid state physics.
As we are in periodic boundary conditions the supercell is interacting with
its images of course as in a primitive cell calculation. define better your
question. (after reading a text book of crystallography and of solid state).
2012/9/7 Ruibin Liu <rainbee1988 at gmail.com>
> Hi everyone,
> When we want to use a supercell, how to determine the cell parameters?
> What kind of reactions are considered between supercells?
> Pw_forum mailing list
> Pw_forum at pwscf.org
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