hello siesta user,
i am doing calculations on Sn (tin)...
i do the convergence test for mesh cutoff and monhorsk pack.....
the cubic Sn converges at 8x8x8 and mesh cutoff of 268 Ry. Since i use 8
atoms per unit cell so i get 512 atoms (auxillary supercell 4x4x4)
Now my question is
1. when i run siesta with the above parameters and at the end of the file the
energy it give is the energy of 512 atoms or what????
2. If its the energy of 512 atoms then how to find the energy of single atom,
in the same volume occupied by a single atom??
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