Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 7340c9717a63bb8691685536ab6dd281015dc066 >
Run intel_autotools: [intel2023a-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 | -9.543231591000000e+01 | -9.543228699000001e+01 | 3.380000000000000e-05 | -2.891999999121708e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.246440240000000e+00 | 3.246299590000000e+00 | 1.570000000000000e-04 | 1.406499999996313e-04 | PASS |
| Hartree energy | 1.657472684000000e+01 | 1.657475129500000e+01 | 4.160000000000000e-05 | -2.445500000192169e-05 | PASS |
| Exchange energy | -1.650735999000000e+01 | -1.650736872000000e+01 | 1.300000000000000e-05 | 8.730000001122562e-06 | PASS |
| Correlation energy | -1.848282030000000e+00 | -1.848281600000000e+00 | 4.670000000000000e-07 | -4.300000000512227e-07 | PASS |
| Kinetic energy | 1.013493499500000e+02 | 1.013494365700000e+02 | 1.290000000000000e-04 | -8.662000000470016e-05 | PASS |
| External energy | -1.052794920300000e+02 | -1.052795899300000e+02 | 1.510000000000000e-04 | 9.790000000009513e-05 | PASS |
| Hubbard energy | 2.351059000000000e-01 | 2.351220400000000e-01 | 1.710000000000000e-05 | -1.613999999999782e-05 | 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) | 2.886198000000000e+00 | 2.886218500000000e+00 | 2.360000000000000e-05 | -2.050000000020091e-05 | PASS |
| Local Magnetic Moment (Ni2) | -2.886198000000000e+00 | -2.886196000000000e+00 | 1.440000000000000e-05 | -1.999999999835467e-06 | 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 | -1.645333900000000e-01 | -1.645333050000000e-01 | 5.880000000000000e-07 | -8.500000001077090e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.396314400000000e-01 | -4.396300800000000e-01 | 2.530000000000000e-06 | -1.360000000005801e-06 | PASS |
| Eigenvalue 1 | -3.188040000000000e-01 | -3.188050000000000e-01 | 1.590000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 8 | 2.730200000000000e-02 | 2.730000000000000e-02 | 1.370000000000000e-03 | 1.999999999995061e-06 | PASS |
| Eigenvalue 16 | 9.198700000000000e-02 | 9.199200000000000e-02 | 4.600000000000000e-05 | -5.000000000005000e-06 | PASS |
| Eigenvalue 17 | 1.973980000000000e-01 | 1.973980000000000e-01 | 9.870000000000000e-06 | 0.000000000000000e+00 | PASS |