Input 02-curvilinear_coordinates.01-gygi.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run intel_autotools: [intel2023a-serial]

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 2.041896370000000e+00 2.041896305000000e+00 9.350000000000000e-08 6.500000004905360e-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
Compare to other inputs