Take any fdf file add %block SuperCell 2 0 0 0 1 0 0 0 1 %endblock and the coordinates will be repeated 2 times along the first cell vector.
Otherwise you can use free geometry tools such as: ASE (https://wiki.fysik.dtu.dk/ase/) (python tool gdis (http://gdis.sourceforge.net/) (viewer and repeater) sids (https://github.com/zerothi/sids) (python tool and command line utilities) 2015-10-26 21:18 GMT+01:00 Riya Rogers <[email protected]>: > Hello Everyone > > I am trying to simulate a structure with varying number of atoms, so I > want to use SUPER CELL concept. > > I read the manual where it is mention "use SuperCell only to generate > atomic positions and then to copy them from the output to a new input file > with all the atoms specified explicitly and with the supercell given as a > normal unit cell." > > Is there any example or tutorial in which the same is performed? > > Since my number of atoms are varying (but in periodic fashion i.e. more > number of unit cell keep on adding each time) so it is very difficult to > write all the atomic positions every time. > > Please help me in dealing with this situation. > > Thanks > > Regards > Riya > -- Kind regards Nick
