Input 18-mgga.01-br89.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cmake: [foss2022a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -6.750418960000000e+00 -6.750418959999999e+00 3.380000000000000e-07 -8.881784197001252e-16 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998437430000000e+00 -2.998437430000000e+00 1.500000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 4.641654290000000e+00 4.641654290000000e+00 2.320000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -3.071720390000000e+00 -3.071720390000000e+00 1.540000000000000e-07 4.440892098500626e-16 PASS
Exchange energy -2.181920730000000e+00 -2.181920730000000e+00 1.090000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.084788872000000e+01 1.084788872000000e+01 5.420000000000000e-08 0.000000000000000e+00 PASS
External energy -2.005816814000000e+01 -2.005816814000000e+01 1.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1] -1.499219000000000e+00 -1.499219000000000e+00 7.500000000000000e-06 0.000000000000000e+00 PASS
energy_density 1.310557689586240e+01 1.310557689667000e+01 1.720000000000000e-09 -8.075993207512511e-10 PASS
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