Input 03-nlcc.01-Fatom.inp

Commits > Commit ad9fcbdd35c8d08e16e213263c476bba0afb770b > Run spack_foss-2023a_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 -2.697582466000000e+01 -2.697582466000000e+01 1.350000000000000e-07 -3.552713678800501e-15 PASS
Eigenvalues sum -4.203238610000000e+00 -4.203238610000001e+00 2.100000000000000e-14 8.881784197001252e-16 PASS
Hartree energy 2.124599630000000e+01 2.124599630000000e+01 1.060000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -6.949565610000000e+00 -6.949565610000001e+00 3.470000000000000e-07 8.881784197001252e-16 PASS
Correlation energy -5.741788200000000e-01 -5.741788200000000e-01 2.870000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.850625860000000e+01 1.850625860000000e+01 9.250000000000000e-07 0.000000000000000e+00 PASS
External energy -5.920434125000000e+01 -5.920434125000001e+01 2.960000000000000e-07 7.105427357601002e-15 PASS
Eigenvalue 1 up -1.097582000000000e+00 -1.097582000000000e+00 5.490000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 1 dn -1.038900000000000e+00 -1.038900000000000e+00 5.190000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 up -4.359440000000000e-01 -4.359440000000000e-01 2.180000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 dn -3.794620000000000e-01 -3.794620000000000e-01 1.900000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.359440000000000e-01 -4.359440000000000e-01 2.180000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 dn -3.794620000000000e-01 -3.794620000000000e-01 1.900000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.359440000000000e-01 -4.359440000000000e-01 2.180000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 dn -3.794620000000000e-01 -3.794620000000000e-01 1.900000000000000e-05 0.000000000000000e+00 PASS
Force 5.291085240000000e-16 -5.516677049999999e-15 4.650000000000000e-14 6.045785574000000e-15 PASS
Compare to other inputs