Hi, everyone!
I did an ab-initio molecular dynamics calculations (MD) by SIESTA with a unit cell containing 2 atoms, using 5 × 5 × 5 k-point grid. The basis and PP are the same as those for the first-principles calculations. I set 100 MD steps with 1.0 fs as the time length. However, the simple test took more than 3 hours by serial processing. This test almost demonstrates the impossibility for ~100 atoms calculations. I wonder if there are any methods, for example using SZ, less K-points, or larger smearing to make ab initio MD calculations feasible. Any advice is welcome! Thanks in advance! Yours sincerely, Leila
