-shift <shiftdirection> <distance> <axis> <tau1> <tau2>
This option allows to shift a part of the system relatively to the rest along a plane. It is of course practical for building systems typically used to compute generalized stacking fault energies or so-called γ-surfaces.
All atoms that are above (or below) a certain plane along X, Y or Z axis will be shifted along that plane. The command-line parameters of importance are:
above
or below
; indicates if it is the atoms above or below the plane that will be shifted;Default is <tau1> = <tau2> = 0 (i.e. no shift at all).
pikashu initial.cfg final.xyz -shift above 6.5 z 0.2 0.6
This will read the file initial.cfg
and shift all atoms that are above 6.5 Å along Z by 0.2 Å along X and 0.6 Å along Y. The result will be output into final.xyz
.
pikashu initial.cfg -shift below 3.2 x 0.0 -0.5 final.xyz
This will read initial.cfg
and shift all atoms that have a X coordinate smaller than 3.2 Å by -0.5 Å along Z (shift is 0 along Y). The result will be output into final.xyz
.