Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_omp_autotools: [intel2022a-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 | -9.541803474000000e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.721040000002063e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.099671120000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -4.944113999999988e-02 | PASS |
| Hartree energy | 1.648809405000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.168810000000065e-02 | PASS |
| Exchange energy | -1.645051554000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.291366000000238e-02 | PASS |
| Correlation energy | -1.852936830000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.476910000000053e-03 | PASS |
| Kinetic energy | 1.011432080800000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.214764000000002e-02 | PASS |
| External energy | -1.050349550200000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.378138000000263e-02 | PASS |
| Hubbard energy | 2.454889500000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.171130000000024e-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) | 2.934133000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.639000000000063e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934083000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.633000000000113e-03 | PASS |
| Local Magnetic Moment (O1) | -3.300000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.330000000000000e-04 | PASS |
| Local Magnetic Moment (O2) | -3.300000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.330000000000000e-04 | PASS |
| Occupation Ni2 up-down 3d4 | -3.211354000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -6.029000000000034e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.427902300000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -3.883100000000028e-04 | PASS |
| Eigenvalue 1 | -3.183830000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.039999999999599e-04 | PASS |
| Eigenvalue 8 | 7.431000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.739000000000001e-03 | PASS |
| Eigenvalue 16 | 1.053130000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.285000000000008e-03 | PASS |
| Eigenvalue 17 | 1.987910000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.439999999999837e-04 | PASS |