Input 18-mgga.01-br89.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 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
Total energy (libxc5) -6.750229740000000e+00 -6.750229740000000e+00 3.380000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum (libxc5) -2.998096100000000e+00 -2.998096100000000e+00 1.500000000000000e-06 0.000000000000000e+00 PASS
Hartree energy (libxc5) 4.641603870000000e+00 4.641603870000000e+00 2.320000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] (libxc5) -3.071689770000000e+00 -3.071689770000000e+00 1.540000000000000e-07 0.000000000000000e+00 PASS
Exchange energy (libxc5) -2.181901300000000e+00 -2.181901300000000e+00 1.090000000000000e-08 4.440892098500626e-16 PASS
Kinetic energy (libxc5) 1.084775135000000e+01 1.084775135000000e+01 5.420000000000000e-08 0.000000000000000e+00 PASS
External energy (libxc5) -2.005800189000000e+01 -2.005800189000000e+01 1.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1] (libxc5) -1.499048000000000e+00 -1.499048000000000e+00 7.500000000000000e-06 2.220446049250313e-16 PASS
energy_density 1.310536628468820e+01 1.310568217277475e+01 3.470000000000000e-04 -3.158880865488101e-04 PASS
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