Table 2 CPU-time estimate (in core hours) for different stages of the free-energy calculation for Nb (PBE, 11 valence electrons) using the current framework and using the previous TU-TILD methodology
| Â | Stage | Current framework | TU-TILD |
|---|---|---|---|
MTP fitting | Low-MTP fitting | 340 | – |
| Â | High-MTP fitting | 8500 | 40,000 |
| Â | Total fitting time | 8800 | 40,000 |
| Â | Speed-up (fitting) | Ă—4.5 | Ă—1 |
Free-energy calc. | Effective QH fitting | 11,000 | 13,000 |
|  | ΔFqh→MTP | 7700 | 7700 |
|  | ΔFMTP→DFT,low | – | 1,630,000 |
| Â | (Direct) upsampling | 410,000 | 410,000 |
| Â | Total free-energy calc. time | 430,000 | 2,100,000 |
| Â | Speed-up (free-energy calc.) | Ă—4.8 | Ă—1 |
| Â | Total calculation time for Nb | 440,000 | 2,140,000 |
