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scitas-examples/Modules/cpmd/C_MT_PBE
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C_MT_PBE
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&ATOM
Z = 6
ZV = 4
XC = 1134 0.666667
TYPE = NORMCONSERVING NUMERIC
&END
&INFO
============================================================
| Pseudopotential Report Mon Sep 17 12:03:11 2001 |
------------------------------------------------------------
| Atomic Symbol : C |
| Atomic Number : 6 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 2.0000 |
| Full Potential Total Energy -37.748221 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.2300 -0.50506 |
| 2 P 1.2300 -0.19451 |
| 3 D 1.2300 -0.19451 |
| Number of Mesh Points : 615 |
| Pseudoatom Total Energy -5.361882 |
============================================================
&END
&POTENTIAL
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&END
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