Input 02-curvilinear_coordinates.01-gygi.inp

Commits > Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 > Run intel_mpi_omp_autotools: [intel2022a-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 -2.893418780000000e+00 -2.893418720000000e+00 1.450000000000000e-07 -6.000000007944095e-08 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.160274170000000e+00 -1.160274170000000e+00 5.800000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.041896380000000e+00 2.041896305000000e+00 9.350000000000000e-08 7.499999998827889e-08 PASS
Int[n*v_xc] -1.303755760000000e+00 -1.303755710000000e+00 6.520000000000000e-08 -5.000000014021566e-08 PASS
Exchange energy -8.830984100000000e-01 -8.830983800000000e-01 4.420000000000000e-07 -3.000000003972048e-08 PASS
Correlation energy -1.119055800000000e-01 -1.119055800000000e-01 5.600000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 2.902412440000000e+00 2.902412440000000e+00 1.450000000000000e-07 0.000000000000000e+00 PASS
External energy -6.842724960000000e+00 -6.842724950000000e+00 3.420000000000000e-07 -9.999999939225290e-09 PASS
Eigenvalue -5.801370000000000e-01 -5.801370000000000e-01 2.900000000000000e-05 0.000000000000000e+00 PASS
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