Calculated | Other theory | Expt. | |
EuO (2S+1=8) | (a) 1.994, (b) 1.968, (c) 1.947 | 1.92 | 1.89 |
EuO (Expt.) | Taken from S. G. Wang, D. K. Pan, and W. H. Schwarz, J. Chem. Phys. 102, 9296 (1995) |
EuO (Theory) | S. G. Wang, D. K. Pan, and W. H. Schwarz, J. Chem. Phys. 102, 9296 (1995) |
Calculation conditions |
|
Version | OpenMX1.6 |
Basis set | (a) Eu9.0-s2p2d1f1, O5.0-s2p2d1 |
(b) Eu9.0-s3p3d2f2, O5.0-s3p3d2 | |
(c) Eu9.0-s4p4d3f3, O5.0-s4p4d3 | |
Pseudo potential | Eu_GGA.vps, O_GGA.vps as scalar relativistic VPS |
Functional | GGA-PBE |
spin-orbit coupling | None |
Spin non-collinearity | None |
Ecut | 210 Ryd |