Input 09-basis_from_states.02-acbn0.inp

Commits > Commit 2cbd57b62c972cb2ebea8f328fb20b62d521e0ac > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 8.000000000000001e-05 0.000000000000000e+00 PASS
Total k-points 1.000000000000000e+00 1.000000000000000e+00 8.000000000000001e-05 0.000000000000000e+00 PASS
Total energy -3.928404975000000e+01 -3.928404975000000e+01 1.960000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -2.249518607000000e+01 -2.249518607000000e+01 1.120000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.852426230000001e+00 -8.852426230000001e+00 4.430000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.213221216000000e+01 1.213221216000000e+01 6.069999999999999e-08 0.000000000000000e+00 PASS
Exchange energy -5.568741680000000e+00 -5.568741680000000e+00 2.780000000000000e-07 8.881784197001252e-16 PASS
Correlation energy -5.665045600000000e-01 -5.665045600000000e-01 2.830000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.663811398000000e+01 3.663811398000000e+01 1.830000000000000e-07 0.000000000000000e+00 PASS
External energy -5.942499458000000e+01 -5.942499458000000e+01 2.970000000000000e-07 0.000000000000000e+00 PASS
Hubbard energy 1.050830000000000e-03 1.050830000000000e-03 5.250000000000000e-08 0.000000000000000e+00 PASS
U states 7.574180000000000e-01 7.574180000000000e-01 3.790000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 1.999074520000000e+00 1.999074520000000e+00 1.000000000000000e-07 -2.220446049250313e-16 PASS
Occupation Ni2 up-down 3d5 1.999074320000000e+00 1.999074320000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -1.484830000000000e+00 -1.484830000000000e+00 7.420000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -1.484830000000000e+00 -1.484830000000000e+00 7.420000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -2.702460000000000e-01 -2.702460000000000e-01 1.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 5.970450000000000e-01 5.970450000000000e-01 2.990000000000000e-05 0.000000000000000e+00 PASS
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