Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run autotools_intel_mpi_omp: [intel2023a-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 | -9.543230420000000e+01 | -9.543228699000001e+01 | 3.380000000000000e-05 | -1.720999999577089e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.246440800000000e+00 | 3.246299590000000e+00 | 1.570000000000000e-04 | 1.412099999993366e-04 | PASS |
| Hartree energy | 1.657471470000000e+01 | 1.657475129500000e+01 | 4.160000000000000e-05 | -3.659500000097182e-05 | PASS |
| Exchange energy | -1.650735713000000e+01 | -1.650736872000000e+01 | 1.300000000000000e-05 | 1.159000000328092e-05 | PASS |
| Correlation energy | -1.848281920000000e+00 | -1.848281600000000e+00 | 4.670000000000000e-07 | -3.200000000536107e-07 | PASS |
| Kinetic energy | 1.013493283000000e+02 | 1.013494365700000e+02 | 1.290000000000000e-04 | -1.082700000125669e-04 | PASS |
| External energy | -1.052794609800000e+02 | -1.052795899300000e+02 | 1.510000000000000e-04 | 1.289500000041244e-04 | PASS |
| Hubbard energy | 2.351058600000000e-01 | 2.351220400000000e-01 | 1.710000000000000e-05 | -1.618000000000452e-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 | -1.645333100000000e-01 | -1.645333050000000e-01 | 5.880000000000000e-07 | -4.999999997368221e-09 | PASS |
| Occupation Ni2 up-down 3d5 | -4.396304900000000e-01 | -4.396300800000000e-01 | 2.530000000000000e-06 | -4.100000000062387e-07 | 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 | 9.198600000000000e-02 | 9.199200000000000e-02 | 4.600000000000000e-05 | -6.000000000006001e-06 | PASS |
| Eigenvalue 17 | 1.973980000000000e-01 | 1.973980000000000e-01 | 9.870000000000000e-06 | 0.000000000000000e+00 | PASS |