Dear All, I am running a test calculation on a cell with 64 Si atoms. I first run a series of scf calculations of different cell sizes (the atoms position coordinates are also generated accordingly with cell dimensions by my code). I got the following results:
a (A) Total E(Ry) 10.775 -508.1653034 10.770 -508.1653391 10.76932 -508.1653368 10.765 -508.1653067 10.76 -508.1652012
