Table 3 System sizes and integration parameters used in this study. In each case, simulations were performed using the number of atoms indicated as Nj + 1 (=2N j ).
From: No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
j | bcc | hcp | ||||||
|---|---|---|---|---|---|---|---|---|
N j → Nj + 1 | Supercell | λ m | n λ | N j → Nj + 1 | Supercell | λ m | n λ | |
0 | 512 → 1024 | 8 × 8 × (4 → 8) | 19.0 | 227 | 192 → 384 | 6 × 4 × (2 → 4) | 19.0 | 201 |
1 | 1024 → 2048 | (8 → 16) × 8 × 8 | 19.0 | 130 | 384 → 768 | (6 → 12) × 4 × 4 | 19.0 | 111 |
2 | 2048 → 4096 | 16 × (8 → 16) × 8 | 10.0 | 52 | 768 → 1 536 | 12 × (4 → 8) × 4 | 10.0 | 50 |
3 | 4096 → 8192 | 16 × 16 × (8 → 16) | 10.0 | 43 | 1536 → 3072 | 12 × 8 × (4 → 8) | 9.6 | 41 |
4 | 8192 → 16384 | (16 → 32) × 16 × 16 | 10.0 | 42 | 3072 → 6144 | (12 → 24) × 8 × 8 | 9.6 | 41 |
5 | 16384 → 32768 | 32 × (16 → 32) × 16 | 10.0 | 7 | 6144 → 12288 | 24 × (8 → 16) × 8 | 9.6 | 20 |
6 | 32768 → 65536 | 32 × 32 × (16 → 32) | 8.4 | 5 | 12288 → 24576 | 24 × 16 × (8 → 16) | 9.6 | 14 |
