Input 07-noncollinear.02-acbn0.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_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 -9.542574937000001e+01 -9.542175578000000e+01 4.360000000000000e-03 -3.993590000007430e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.200052870000000e+00 3.149112260000000e+00 5.590000000000000e-02 5.094061000000005e-02 PASS
Hartree energy 1.646438878000000e+01 1.647640595000000e+01 1.320000000000000e-02 -1.201717000000002e-02 PASS
Exchange energy -1.642455647000000e+01 -1.643760188000000e+01 1.430000000000000e-02 1.304541000000015e-02 PASS
Correlation energy -1.855897600000000e+00 -1.854413740000000e+00 1.630000000000000e-03 -1.483860000000004e-03 PASS
Kinetic energy 1.010979178500000e+02 1.011210604400000e+02 2.540000000000000e-02 -2.314258999999197e-02 PASS
External energy -1.049862401000000e+02 -1.050111736400000e+02 2.740000000000000e-02 2.493353999999215e-02 PASS
Hubbard energy 2.349882900000000e-01 2.403178200000000e-01 5.840000000000000e-03 -5.329529999999999e-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) 2.916724000000000e+00 2.925494000000000e+00 9.610000000000000e-03 -8.770000000000167e-03 PASS
Local Magnetic Moment (Ni2) -2.916689000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 8.761000000000241e-03 PASS
Local Magnetic Moment (O1) -2.200000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -1.220000000000000e-04 PASS
Local Magnetic Moment (O2) -2.200000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -1.220000000000000e-04 PASS
Occupation Ni2 up-down 3d4 -3.090571000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 6.049300000000001e-04 PASS
Occupation Ni2 up-down 3d5 -4.420315700000000e-01 -4.424502400000000e-01 4.550000000000000e-04 4.186700000000099e-04 PASS
Eigenvalue 1 -3.191970000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 -4.100000000000215e-04 PASS
Eigenvalue 8 1.902700000000000e-02 1.317000000000000e-02 6.420000000000000e-03 5.856999999999998e-03 PASS
Eigenvalue 16 1.026570000000000e-01 1.040280000000000e-01 1.470000000000000e-03 -1.370999999999997e-03 PASS
Eigenvalue 17 1.970910000000000e-01 1.979470000000000e-01 9.370000000000000e-04 -8.560000000000234e-04 PASS
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