Input 02-curvilinear_coordinates.01-gygi.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_debug_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 -2.893418640000000e+00 -2.893418720000000e+00 1.450000000000000e-07 7.999999995789153e-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 2.041896220000000e+00 2.041896305000000e+00 9.350000000000000e-08 -8.499999992750418e-08 PASS
Int[n*v_xc] -1.303755670000000e+00 -1.303755710000000e+00 6.520000000000000e-08 3.999999997894577e-08 PASS
Exchange energy -8.830983500000000e-01 -8.830983800000000e-01 4.420000000000000e-07 2.999999992869817e-08 PASS
Correlation energy -1.119055800000000e-01 -1.119055800000000e-01 5.600000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 2.902412430000000e+00 2.902412440000000e+00 1.450000000000000e-07 -9.999999939225290e-09 PASS
External energy -6.842724950000000e+00 -6.842724950000000e+00 3.420000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue -5.801370000000000e-01 -5.801370000000000e-01 2.900000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs