&ATOM Z = 8 ZV = 6 XC = 1111 0.666667 TYPE = NORMCONSERVING NUMERIC &END &INFO ============================================================ | Pseudopotential Report | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Becke (1988) | | Correlation GC : Perdew (1986) | | Non-relativistic calculation | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy = -75.022260 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.1200 -0.88236 | | 2 P 1.1200 -0.33566 | | 3 D 1.1200 -0.33566 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy = -15.802767 | ============================================================ &END &POTENTIAL 631 0.78125000E-03 -6.6034948E+00 -2.0311299E+01 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