Table 4 SSSP efficiency and precision libraries version 1.1 (part I)
From: Precision and efficiency in solid-state pseudopotential calculations
Element (1–38) | SSSP efficiency | SSSP precision | ||||
|---|---|---|---|---|---|---|
Pseudopotential | Cutoff | Dual | Pseudopotential | Cutoff | Dual | |
H | 100US | 60.0 | 8.0 | SG15 | 80.0 | 4.0 |
He | SG15 | 50.0 | 4.0 | SG15 | 55.0 | 4.0 |
Li | GBRV-1.4 | 40.0 | 8.0 | GBRV-1.4 | 40.0 | 8.0 |
Be | GBRV-1.4 | 40.0 | 8.0 | SG15 | 55.0 | 4.0 |
B | GBRV-1.4 | 35.0 | 8.0 | GBRV-1.2 | 55.0 | 8.0 |
C | 100PAW | 45.0 | 8.0 | 100PAW | 45.0 | 8.0 |
N | THEOS | 60.0 | 8.0 | Dojo | 80.0 | 4.0 |
O | 031PAW | 50.0 | 8.0 | 031PAW | 75.0 | 8.0 |
F | GBRV-1.4 | 45.0 | 8.0 | Dojo | 90.0 | 4.0 |
Ne | SG15 | 50.0 | 4.0 | SG15 | 50.0 | 4.0 |
Na | GBRV-1.5 | 40.0 | 8.0 | SG15 | 100.0 | 4.0 |
Mg | 031PAW | 30.0 | 8.0 | GBRV-1.4 | 45.0 | 8.0 |
Al | 100PAW | 30.0 | 8.0 | 100PAW | 30.0 | 8.0 |
Si | 100US | 30.0 | 8.0 | 100US | 30.0 | 8.0 |
P | 100US | 30.0 | 8.0 | 100US | 30.0 | 8.0 |
S | GBRV-1.4 | 35.0 | 8.0 | GBRV-1.4 | 35.0 | 8.0 |
Cl | GBRV-1.4 | 40.0 | 8.0 | 100US | 100.0 | 8.0 |
Ar | SG15-1.1 | 60.0 | 4.0 | SG15-1.1 | 120.0 | 4.0 |
K | 100PAW | 60.0 | 8.0 | 100PAW | 60.0 | 8.0 |
Ca | GBRV-1.2 | 30.0 | 8.0 | GBRV-1.2 | 30.0 | 8.0 |
Sc | SG15 | 40.0 | 4.0 | 031PAW | 90.0 | 8.0 |
Ti | GBRV-1.4 | 35.0 | 8.0 | GBRV-1.4 | 40.0 | 8.0 |
V | GBRV-1.4 | 35.0 | 8.0 | GBRV-1.4 | 40.0 | 8.0 |
Cr | GBRV-1.5 | 40.0 | 8.0 | GBRV-1.5 | 40.0 | 8.0 |
Mn | GBRV-1.5 | 65.0 | 12.0 | GBRV-1.5 | 90.0 | 12.0 |
Fe | 031PAW | 90.0 | 12.0 | 031PAW | 90.0 | 12.0 |
Co | GBRV-1.2 | 45.0 | 8.0 | GBRV-1.2 | 90.0 | 12.0 |
Ni | GBRV-1.4 | 45.0 | 8.0 | GBRV-1.4 | 50.0 | 8.0 |
Cu | GBRV-1.2 | 55.0 | 8.0 | SG15 | 90.0 | 4.0 |
Zn | GBRV-1.2 | 40.0 | 8.0 | GBRV-1.2 | 90.0 | 8.0 |
Ga | 100PAW | 70.0 | 8.0 | 100PAW | 90.0 | 8.0 |
Ge | GBRV-1.4 | 40.0 | 8.0 | GBRV-1.4 | 45.0 | 8.0 |
As | 031US | 35.0 | 8.0 | 031US | 35.0 | 8.0 |
Se | GBRV-1.2 | 30.0 | 8.0 | GBRV-1.2 | 30.0 | 8.0 |
Br | GBRV-1.4 | 30.0 | 8.0 | GBRV-1.4 | 90.0 | 8.0 |
Kr | SG15 | 45.0 | 4.0 | SG15 | 50.0 | 4.0 |
Rb | SG15 | 30.0 | 4.0 | SG15 | 30.0 | 4.0 |
Sr | GBRV-1.2 | 30.0 | 8.0 | GBRV-1.2 | 40.0 | 8.0 |
