Direct download of Abinit PAW file
PAW dataset definition
Atomic number (Z) | 83 | |
Electronic configuration |
Core states: 1s2
2s2
2p6
3s2
3p6
4s2
3d10
4p6
5s2
4d10
5p6
4f14 Valence
states: 6s2 6p3
| |
Exchange correlation functionnal |
LDA-PW scalarrelativistic | |
Partial waves basis | 1 x s- partial wave(s) 1 x p- partial wave(s) 1 x d- partial wave(s) 0 x f- partial wave(s) |
|
PAW radius (a.u.) |
2.6 | |
Recommended plane-waves cut-off (Ha) (ecut Abinit keyword) | 20
Ha for Etotal = 0.001 Ha 30 Ha for Etotal = 0.0001 Ha | |
PAW atomic data generator | ||
Contact, author | Pio Baettig Department of Quantum Matter, ADSM, Hiroshima University(2008) |
Abinit Results
Phase |
a0 (Ang) | c/a | B0 (GPa) | B' | Magnetic moment | PW cut-off (Ha) |
Abinit version | Miscellaneous |
R-3m | 4.621 | 53.91 | 4.7282 | 40 | 5.4.4 | x=y=z=(+/-)0.2373, alpha=beta=gamma=58.141 deg |
References
Type | Phase | a0 (Ang) | c/a |
B0 (GPa) | B' | Miscellaneous | Ref. |
---|---|---|---|---|---|---|---|
Exp. | R-3m | 4.7236 | x=y=z=(+/-)0.23407, alpha=beta=gamma=57.348 deg | [1] | |||
FLAPW | R-3m | 4.618 | 54.96 | 4.7279 | x=y=z=(+/-)0.2373, alpha=beta=gamma=58.141 deg taken from abinit-results |
Additional information