Translate the coordinates by a unit-cell. The cell is periodic, so a coordinate xyz is the same as xyz + R where R is a lattice vector.
Please note, it is _not_ a problem. :) 2015-12-23 22:51 GMT+01:00 Bishal Bhattarai <[email protected]>: > Dear, > Siesta Users > > I have been doing a MD run for 216 Carbon atoms, Heating & gradually > cooling from 8000K to 300K. It's been done via LDA with Harris functional > tag. > > I found out that the final (.xyz) file obtained via (WriteCoorXmol .true.) > has co-ordinates larger then the dimension of my box size. > > I initially thought the periodic boundary conditions will take care of the > problem and the final relax co-ordinates will be all bounded with the box > dimension. > > But I was proved to be wrong.How can I fix this problem ?? > > Thank You , Before hand. > > Sincerely, > Bishal Bhattarai > Ohio University > -- Kind regards Nick
