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The tool convertcrystal
is part of the QUAD package and converts crystal files in the format XYZ to an output that is usable for QUAD.
The standard crystal structure .cif files can be usually exported to a .xyz file by using software tools like “Diamond” or “Vesta”.
convertcrystal
executes a script file which can contain following commands line by line.
An example should be provided in the Tutorials folder
openxyz filename
opens a .xyz file
savexyz filename
saves a .xyz file
unitcell a b c anglea anbleb anglec
defines the unit cell structure of the loaded file. The definition can be found here: http://en.wikipedia.org/wiki/Fractional_coordinates
findneighbors
just prints the atom and tells how many other atoms at the same crystal position could be found
atomdistance d
Sets the distance limit in which the atoms are treated identical. (default 0.1A)
reduce
removes atoms that are multiple times in the crystal lattice (e. g. atoms at the corners) the function “removeoutside” should be executed first.
expand min max
expands the unit cell around the borders
sort
sort the atoms for increasing z-coordinate
rotatex angle
rotates crystal around x-axis
rotatey angle
rotates crystal around y-axis
rotatez angle
rotates crystal around z-axis
moveatom atomnr x y z
moves an atom around if atomnr is -1 then the whole crystal is moved
findcubiccell
trys to find the smallest cubic unitcell of the system. and sets the unit cell accordingly. If this function does not work you have to do it manually by the “unitcell” command.
buildlayers nlayers
prints the atom layers which you can use directly use in the lua script. Note that the layer will be build up along z-axis and not around c-axis.
pause
waits for a keypress (enter)
check
checks if there is something outside of the primitive outside of the unit cell and warns In future there will be more checks included
removeoutside
remove all atoms outside of the unit cell
printunitcellvectors
prints the current unit cell vectors a,b and c