Input 18-mgga.02-br89_oep.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.470000000000000e-04 0.000000000000000e+00 PASS
Total energy -6.750539690000000e+00 -6.750539690000000e+00 3.380000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998637720000000e+00 -2.998637720000000e+00 1.500000000000000e-07 -4.440892098500626e-16 PASS
Hartree energy 4.641713960000000e+00 4.641713960000001e+00 2.320000000000000e-07 -8.881784197001252e-16 PASS
Int[n*v_xc] -3.071755680000000e+00 -3.071755680000000e+00 1.540000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.181943680000000e+00 -2.181943680000000e+00 1.090000000000000e-07 0.000000000000000e+00 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084805902000000e+01 1.084805902000000e+01 5.420000000000000e-08 0.000000000000000e+00 PASS
External energy -2.005837232000000e+01 -2.005837232000000e+01 1.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1] -1.499319000000000e+00 -1.499319000000000e+00 7.500000000000000e-06 0.000000000000000e+00 PASS
Exchange energy (orbitals) -2.181944000000000e+00 -2.181944000000000e+00 1.090000000000000e-05 0.000000000000000e+00 PASS
Exchange energy (virial) -1.043640000000000e+00 -1.043640000000000e+00 5.220000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs