Input 07-noncollinear.01-U5-gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2023a_serial_debug

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 -9.549912646000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.011770000000524e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622319550000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.530150000000344e-03 PASS
Hartree energy 1.636249899000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.827199999979712e-04 PASS
Exchange energy -1.640881805000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.499270000002724e-03 PASS
Correlation energy -1.854238210000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.438529999999716e-03 PASS
Kinetic energy 1.007493319300000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.376272999999628e-02 PASS
External energy -1.045742394300000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.865841000000046e-02 PASS
Hubbard energy 1.826946000000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.431999999997659e-05 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 -3.201220000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.139999999999810e-04 PASS
Eigenvalue 8 4.163000000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.224000000000004e-03 PASS
Eigenvalue 16 1.418780000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.077999999999999e-03 PASS
Eigenvalue 17 1.952630000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.990000000000052e-04 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) 2.895563000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.723000000000479e-03 PASS
Local Magnetic Moment (Ni2) -2.895563000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.731000000000265e-03 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 5.500000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 5.500000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 -3.426961000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.445199999999985e-04 PASS
Occupation Ni2 up-down 3d5 -4.331951600000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.388700000000021e-04 PASS
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