Input 07-noncollinear.02-acbn0.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_intel-2023a_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 -9.541793652000000e+01 -9.542175578000000e+01 4.360000000000000e-03 3.819260000000213e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.099117350000000e+00 3.149112260000000e+00 5.590000000000000e-02 -4.999490999999967e-02 PASS
Hartree energy 1.648821563000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.180967999999893e-02 PASS
Exchange energy -1.645056429000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.296241000000009e-02 PASS
Correlation energy -1.852934380000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.479360000000041e-03 PASS
Kinetic energy 1.011435800700000e+02 1.011210604400000e+02 2.540000000000000e-02 2.251963000000501e-02 PASS
External energy -1.050353860700000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.421243000000572e-02 PASS
Hubbard energy 2.455456900000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.227870000000023e-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) 2.934161000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.666999999999980e-03 PASS
Local Magnetic Moment (Ni2) -2.934133000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.682999999999996e-03 PASS
Local Magnetic Moment (O1) -1.800000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -1.180000000000000e-04 PASS
Local Magnetic Moment (O2) -1.800000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -1.180000000000000e-04 PASS
Occupation Ni2 up-down 3d4 -3.210831000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.976700000000015e-04 PASS
Occupation Ni2 up-down 3d5 -4.428108300000000e-01 -4.424502400000000e-01 4.550000000000000e-04 -3.605899999999940e-04 PASS
Eigenvalue 1 -3.183810000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.059999999999619e-04 PASS
Eigenvalue 8 7.378000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.792000000000001e-03 PASS
Eigenvalue 16 1.052680000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.240000000000005e-03 PASS
Eigenvalue 17 1.987950000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.479999999999877e-04 PASS
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