Input 07-noncollinear.02-acbn0.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run eb_foss-2022a_mpi

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 -9.541795707999999e+01 -9.542175578000000e+01 4.360000000000000e-03 3.798700000004374e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.099346530000000e+00 3.149112260000000e+00 5.590000000000000e-02 -4.976572999999984e-02 PASS
Hartree energy 1.648816398000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.175802999999931e-02 PASS
Exchange energy -1.645054406000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.294217999999958e-02 PASS
Correlation energy -1.852935340000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.478400000000102e-03 PASS
Kinetic energy 1.011434217600000e+02 1.011210604400000e+02 2.540000000000000e-02 2.236132000000168e-02 PASS
External energy -1.050352020600000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.402842000000760e-02 PASS
Hubbard energy 2.455225600000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.204740000000013e-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) 2.934115000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.620999999999768e-03 PASS
Local Magnetic Moment (Ni2) -2.934147000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.696999999999733e-03 PASS
Local Magnetic Moment (O1) 2.100000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -7.900000000000001e-05 PASS
Local Magnetic Moment (O2) 2.100000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -7.900000000000001e-05 PASS
Occupation Ni2 up-down 3d4 -3.210633000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.956900000000029e-04 PASS
Occupation Ni2 up-down 3d5 -4.428636900000000e-01 -4.424502400000000e-01 4.550000000000000e-04 -4.134499999999819e-04 PASS
Eigenvalue 1 -3.183820000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.049999999999887e-04 PASS
Eigenvalue 8 7.397000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.773000000000001e-03 PASS
Eigenvalue 16 1.052850000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.257000000000008e-03 PASS
Eigenvalue 17 1.987930000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.459999999999857e-04 PASS
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