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
