Input 02-curvilinear_coordinates.01-gygi.inp

Commits > Commit 6099f031302cffa2938f492784ba2f7b55faffa3 > Run foss_mpi_min_autotools: [foss2023a-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 -2.868112790000000e+00 -2.868112790000000e+00 1.430000000000000e-07 -4.440892098500626e-16 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.152169440000000e+00 -1.152169440000000e+00 5.760000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.021328230000000e+00 2.021328230000000e+00 1.010000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.289904160000000e+00 -1.289904160000000e+00 6.450000000000000e-08 -2.220446049250313e-16 PASS
Exchange energy -8.730808600000000e-01 -8.730808600000000e-01 4.370000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.114384100000000e-01 -1.114384100000000e-01 5.570000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 2.818049830000000e+00 2.818049830000000e+00 1.410000000000000e-07 0.000000000000000e+00 PASS
External energy -6.722971770000000e+00 -6.722971770000000e+00 3.360000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue -5.760850000000000e-01 -5.760850000000000e-01 2.880000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs