Input 18-mgga.05-ncbr_oep.inp

Commits > Commit 91746b7e50d5ea0025b393f8233f16beebc5d069 > Run foss_mpi_opt_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 7.490000000000000e-06 0.000000000000000e+00 PASS
Total energy -6.747310460000000e+00 -6.747167780000000e+00 1.780000000000000e-04 -1.426799999997286e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.994556730000000e+00 -2.994426040000000e+00 1.510000000000000e-04 -1.306900000002109e-04 PASS
Hartree energy 4.615016210000000e+00 4.615002520000000e+00 3.570000000000000e-05 1.369000000028819e-05 PASS
Int[n*v_xc] -3.029261790000000e+00 -3.029254180000000e+00 2.110000000000000e-05 -7.609999999935724e-06 PASS
Exchange energy -2.166999310000000e+00 -2.166994110000000e+00 1.350000000000000e-05 -5.199999999927485e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.076387236000000e+01 1.076382919000000e+01 9.920000000000000e-05 4.316999999964821e-05 PASS
External energy -1.995918951000000e+01 -1.995913510000000e+01 1.200000000000000e-04 -5.441000000061536e-05 PASS
Eigenvalue [1] -1.497278000000000e+00 -1.497214000000000e+00 7.540000000000000e-05 -6.400000000006401e-05 PASS
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