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PAW atomic data for element Bi
Last modification : July 23rd, 2008

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
atompaw 2.2.patched
atompaw2abinit 3.2.1
Input file(s)
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
[1] Pearson's Handbook of crystallographic data for intermetallic phases.


Additional information

Bi_test.txt