Implementing new functionals
August Melcher
august... at gmail.com
Tue Jun 3 21:25:16 UTC 2014
That wouldn't seem to be the case, it now gives 16.7% of the correct HF
exchange energy. The DFT XC energy is unaffected.
Overlap energy of the core charge distribution:
0.00000000000000
Self energy of the core charge distribution:
-148.47094303888323
Core Hamiltonian energy:
-0.18026539801860
Hartree energy:
14.53040907815531
Exchange-correlation energy:
-4.05872942140104
Hartree-Fock Exchange energy:
-0.55962243700625
Dispersion energy:
0.02879894951182
GAPW| Exc from hard and soft atomic rho1:
-6.39896663215167
GAPW| local Eh = 1 center integrals:
17.52403430840716
Total energy:
-127.58528459138651
outer SCF iter = 1 RMS gradient = 0.93E-08 energy =
-127.5852845914
outer SCF loop converged in 1 iterations or 365 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-127.585284591386511
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