&ATOM Z = 3 ZV = 1 XC = 1312 .666667 TYPE = NORMCONSERVING NUMERIC &END &INFO ============================================================ | Pseudopotential Report Thu Aug 22 12:57:11 1996 | ------------------------------------------------------------ | s channel: | | Atomic Symbol : LI | | Atomic Number : 3 | | Number of core states : 1 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 1.0000 | | Full Potential Total Energy -7.571372 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 2.2000 -.11501 | | 2 P 2.2000 -.11501 | | Nonlinear core correction | | Core charge cutoff radius : 1.80000 | | Number of Mesh Points : 575 | | Pseudoatom Total Energy -.205704 | ============================================================ | P-channel taken from: | | 2 S 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