Input 07-noncollinear.02-acbn0.inp

Commits > Commit cbea69fbf625d621b43d7bf990e8d9b27d6c495d > Run GCI_foss_min_autotools: [foss2023b-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 -9.541784423999999e+01 -9.542175578000000e+01 4.360000000000000e-03 3.911540000004265e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.098698950000000e+00 3.149112260000000e+00 5.590000000000000e-02 -5.041330999999971e-02 PASS
Hartree energy 1.648830823000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.190228000000104e-02 PASS
Exchange energy -1.645060049000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.299861000000035e-02 PASS
Correlation energy -1.852932640000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.481100000000124e-03 PASS
Kinetic energy 1.011438646700000e+02 1.011210604400000e+02 2.540000000000000e-02 2.280423000000553e-02 PASS
External energy -1.050357165600000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.454292000000180e-02 PASS
Hubbard energy 2.455893900000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.271570000000003e-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) 2.934177000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.682999999999996e-03 PASS
Local Magnetic Moment (Ni2) -2.934172000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.721999999999674e-03 PASS
Local Magnetic Moment (O1) -4.000000000000000e-06 1.000000000000000e-04 5.000000000000000e-03 -1.040000000000000e-04 PASS
Local Magnetic Moment (O2) -4.000000000000000e-06 1.000000000000000e-04 5.000000000000000e-03 -1.040000000000000e-04 PASS
Occupation Ni2 up-down 3d4 -3.210343000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.927900000000028e-04 PASS
Occupation Ni2 up-down 3d5 -4.428592000000000e-01 -4.424019200000000e-01 5.060000000000000e-04 -4.572800000000043e-04 PASS
Eigenvalue 1 -3.183800000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.069999999999907e-04 PASS
Eigenvalue 8 7.334000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.836000000000001e-03 PASS
Eigenvalue 16 1.052340000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.205999999999999e-03 PASS
Eigenvalue 17 1.987980000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.509999999999907e-04 PASS
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