Input 07-noncollinear.02-acbn0.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_intel-2022a_serial_omp

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 -9.541794849000000e+01 -9.542175578000000e+01 4.360000000000000e-03 3.807289999997465e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.099229190000000e+00 3.149112260000000e+00 5.590000000000000e-02 -4.988306999999992e-02 PASS
Hartree energy 1.648819035000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.178439999999981e-02 PASS
Exchange energy -1.645055442000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.295254000000057e-02 PASS
Correlation energy -1.852934840000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.478899999999950e-03 PASS
Kinetic energy 1.011435025800000e+02 1.011210604400000e+02 2.540000000000000e-02 2.244214000000966e-02 PASS
External energy -1.050352959800000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.412234000000524e-02 PASS
Hubbard energy 2.455342900000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.216470000000001e-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) 2.934123000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.628999999999998e-03 PASS
Local Magnetic Moment (Ni2) -2.934155000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.704999999999963e-03 PASS
Local Magnetic Moment (O1) 2.100000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -7.900000000000001e-05 PASS
Local Magnetic Moment (O2) 2.100000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -7.900000000000001e-05 PASS
Occupation Ni2 up-down 3d4 -3.210564000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.949999999999983e-04 PASS
Occupation Ni2 up-down 3d5 -4.428199000000000e-01 -4.424502400000000e-01 4.550000000000000e-04 -3.696599999999939e-04 PASS
Eigenvalue 1 -3.183810000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.059999999999619e-04 PASS
Eigenvalue 8 7.388000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.782000000000002e-03 PASS
Eigenvalue 16 1.052770000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.249000000000000e-03 PASS
Eigenvalue 17 1.987940000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.469999999999867e-04 PASS
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