Input 07-noncollinear.02-acbn0.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_opt_autotools: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total energy -9.541785049000001e+01 -9.542175578000000e+01 4.360000000000000e-03 3.905289999991624e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.098869810000000e+00 3.149112260000000e+00 5.590000000000000e-02 -5.024244999999983e-02 PASS
Hartree energy 1.648827202000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.186606999999995e-02 PASS
Exchange energy -1.645058605000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.298416999999930e-02 PASS
Correlation energy -1.852933360000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.480380000000059e-03 PASS
Kinetic energy 1.011437514600000e+02 1.011210604400000e+02 2.540000000000000e-02 2.269102000001055e-02 PASS
External energy -1.050355857600000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.441212000000803e-02 PASS
Hubbard energy 2.455709600000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.253140000000017e-03 PASS
Total Magnetic Moment x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment y 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 2.934151000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.656999999999915e-03 PASS
Local Magnetic Moment (Ni2) -2.934175000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.725000000000094e-03 PASS
Local Magnetic Moment (O1) 1.600000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -8.400000000000001e-05 PASS
Local Magnetic Moment (O2) 1.600000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -8.400000000000001e-05 PASS
Occupation Ni2 up-down 3d4 -3.210291000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.922699999999989e-04 PASS
Occupation Ni2 up-down 3d5 -4.428602600000000e-01 -4.424019200000000e-01 5.060000000000000e-04 -4.583400000000015e-04 PASS
Eigenvalue 1 -3.183800000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.069999999999907e-04 PASS
Eigenvalue 8 7.357000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.813000000000001e-03 PASS
Eigenvalue 16 1.052510000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.223000000000002e-03 PASS
Eigenvalue 17 1.987970000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.499999999999897e-04 PASS
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