Dear Bipul,
i am using the nose MD calculation for liquid tin, with 120 atoms
But the calculations are going really slow. Since siesta can made mainly
for MD calculations, so the calculations must be fast. SIESTA able to do
only 300 or 400 step in a whole day with 8
hello siesta user,
i am using the nose MD calculation for liquid tin, with 120 atoms
But the calculations are going really slow. Since siesta can made mainly for
MD calculations, so the calculations must be fast. SIESTA able to do only 300
or 400 step in a whole day with 8
On Tue, 4 Sep 2007, bipul rakshit wrote:
| 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
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
4 matches
Mail list logo