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Atomic Reference Data |
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Atomic Reference Data |
, of the total
energies for the calculations among the various codes in each of the four
approximations is given as a function of atomic number Z in Fig. 1.
| Fig. 2: Deviations of the results of 4 calculated LDA total energies from their average value, vs. atomic number Z. |
| Fig. 3: Deviations of the results of 3 calculated LSD total energies from their average value, vs. atomic number Z. |
| Fig. 4: Deviations of the results of 3 calculated RLDA total energies from their average value, vs. atomic number Z. |
| Fig. 5: Deviations of the results of 2 calculated ScRLDA total energies from their average, vs. atomic number Z. |
Attainment of our basic criterion of convergence of total energies to microHartree accuracy has led to good agreement between independent calculations of the individual orbital energy eigenvalues. For the cases presented here, all individual orbital eigenvalues agreed to within 2 microHartrees.
