Input 07-noncollinear.02-acbn0.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2022a_ppc

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 -9.541797124999999e+01 -9.542175578000000e+01 4.360000000000000e-03 3.784530000004338e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.099795370000000e+00 3.149112260000000e+00 5.590000000000000e-02 -4.931689000000006e-02 PASS
Hartree energy 1.648805752000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.165157000000150e-02 PASS
Exchange energy -1.645049501000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.289313000000192e-02 PASS
Correlation energy -1.852938470000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.475270000000029e-03 PASS
Kinetic energy 1.011431049500000e+02 1.011210604400000e+02 2.540000000000000e-02 2.204451000000063e-02 PASS
External energy -1.050348351500000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.366151000001082e-02 PASS
Hubbard energy 2.454723000000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.154480000000017e-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) 2.934148000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.653999999999940e-03 PASS
Local Magnetic Moment (Ni2) -2.934036000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.585999999999760e-03 PASS
Local Magnetic Moment (O1) -7.300000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -1.730000000000000e-04 PASS
Local Magnetic Moment (O2) -7.300000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -1.730000000000000e-04 PASS
Occupation Ni2 up-down 3d4 -3.211886000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -6.082199999999996e-04 PASS
Occupation Ni2 up-down 3d5 -4.427744600000000e-01 -4.424502400000000e-01 4.550000000000000e-04 -3.242199999999862e-04 PASS
Eigenvalue 1 -3.183840000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.029999999999867e-04 PASS
Eigenvalue 8 7.484000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.686000000000001e-03 PASS
Eigenvalue 16 1.053480000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.320000000000002e-03 PASS
Eigenvalue 17 1.987890000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.419999999999817e-04 PASS
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