Input 09-basis_from_states.02-acbn0.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

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 -3.928372085000000e+01 -3.928372084999999e+01 1.960000000000000e-07 -7.105427357601002e-15 PASS
Ion-ion energy -2.249518607000000e+01 -2.249518607000000e+01 1.120000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.852181930000000e+00 -8.852181930000000e+00 4.430000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.213210874000000e+01 1.213210874000000e+01 6.069999999999999e-08 0.000000000000000e+00 PASS
Exchange energy -5.568716970000000e+00 -5.568716970000000e+00 5.570000000000000e-14 0.000000000000000e+00 PASS
Correlation energy -5.665037600000000e-01 -5.665037600000000e-01 2.830000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.663784941000000e+01 3.663784941000000e+01 1.830000000000000e-07 0.000000000000000e+00 PASS
External energy -5.942432337000000e+01 -5.942432337000000e+01 2.970000000000000e-07 -7.105427357601002e-15 PASS
Hubbard energy 1.050920000000000e-03 1.050920000000000e-03 5.250000000000000e-09 -2.168404344971009e-19 PASS
U states 7.574140000000000e-01 7.574180000000000e-01 3.790000000000000e-05 -4.000000000004000e-06 PASS
Occupation Ni2 up-down 3d4 1.999074390000000e+00 1.999074390000000e+00 1.000000000000000e-07 2.220446049250313e-16 PASS
Occupation Ni2 up-down 3d5 1.999074230000000e+00 1.999074320000000e+00 1.000000000000000e-07 -9.000000011916143e-08 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 -1.484790000000000e+00 -1.484830000000000e+00 7.420000000000000e-05 4.000000000004000e-05 PASS
Eigenvalue 2 -1.484789000000000e+00 -1.484830000000000e+00 7.420000000000000e-05 4.100000000017978e-05 PASS
Eigenvalue 4 -2.702450000000000e-01 -2.702460000000000e-01 1.350000000000000e-05 9.999999999732445e-07 PASS
Eigenvalue 5 5.970450000000000e-01 5.970450000000000e-01 2.990000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs