Input 07-noncollinear.02-acbn0.inp

Commits > Commit f72050fe95608e153e1887ef05d1ad42dc082fde > Run foss-serial-full: [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 -1.207950191300000e+02 -1.207949825000000e+02 9.740000000000000e-05 -3.663000001097316e-05 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -7.238029150000000e+00 -7.238244120000000e+00 2.940000000000000e-04 2.149700000000365e-04 PASS
Hartree energy 3.410203814000000e+01 3.410202852000000e+01 1.020000000000000e-05 9.620000000154505e-06 PASS
Exchange energy -1.982098564000000e+01 -1.982098414000000e+01 1.550000000000000e-06 -1.499999999765578e-06 PASS
Correlation energy -1.999958690000000e+00 -1.999958445000000e+00 3.360000000000000e-07 -2.450000000653318e-07 PASS
Kinetic energy 1.707188532500000e+02 1.707188108200000e+02 4.940000000000000e-05 4.242999997927654e-05 PASS
External energy -2.140318770700000e+02 -2.140318243600000e+02 6.090000000000000e-05 -5.271000000561799e-05 PASS
Hubbard energy 1.932733700000000e-01 1.932829600000000e-01 1.290000000000000e-05 -9.590000000003762e-06 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) 1.850762000000000e+00 1.850770000000000e+00 9.250000000000000e-06 -7.999999999785956e-06 PASS
Local Magnetic Moment (Ni2) -1.850762000000000e+00 -1.850762000000000e+00 9.250000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 3.190000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 3.190000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 6.106400000000000e-04 6.105899999999999e-04 3.050000000000000e-07 5.000000000002832e-08 PASS
Occupation Ni2 up-down 3d5 -4.716752200000000e-01 -4.716748200000000e-01 9.850000000000001e-07 -4.000000000115023e-07 PASS
Eigenvalue 1 -6.638110000000000e-01 -6.638410000000000e-01 3.320000000000000e-05 2.999999999997449e-05 PASS
Eigenvalue 8 -5.894530000000000e-01 -5.894520000000000e-01 2.950000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 16 -3.090810000000000e-01 -3.090810000000000e-01 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -3.253600000000000e-02 -3.253550000000000e-02 5.500000000000000e-07 -5.000000000005000e-07 PASS
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