Input 07-noncollinear.02-acbn0.inp
Commits >
Commit a41c007d955b10e3b7368ff6ffc60ddf6399c944 >
Run foss_cmake: [foss2022a-mpi, foss-full-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 | -1.207949797600000e+02 | -1.207949614300000e+02 | 8.930000000000000e-05 | -1.833000000317497e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.237977120000000e+00 | -7.238270675000001e+00 | 2.580000000000000e-04 | 2.935550000007225e-04 | FAIL |
| Hartree energy | 3.410203780000000e+01 | 3.410202582500000e+01 | 8.660000000000000e-06 | 1.197499999960883e-05 | FAIL |
| Exchange energy | -1.982098554000000e+01 | -1.982098348000000e+01 | 1.020000000000000e-06 | -2.059999996362194e-06 | FAIL |
| Correlation energy | -1.999958750000000e+00 | -1.999958380000000e+00 | 2.810000000000000e-07 | -3.699999999717818e-07 | FAIL |
| Kinetic energy | 1.707188556900000e+02 | 1.707188038800000e+02 | 4.330000000000000e-05 | 5.181000000220592e-05 | FAIL |
| External energy | -2.140318797100000e+02 | -2.140318153350000e+02 | 5.350000000000000e-05 | -6.437500002220986e-05 | FAIL |
| Hubbard energy | 1.932742600000000e-01 | 1.932836800000000e-01 | 1.230000000000000e-05 | -9.420000000009976e-06 | 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) | 1.850761000000000e+00 | 1.850770000000000e+00 | 9.250000000000000e-06 | -8.999999999703689e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.850761000000000e+00 | -1.850762000000000e+00 | 9.250000000000000e-06 | 9.999999999177334e-07 | 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 | 6.106400000000000e-04 | 6.105899999999999e-04 | 3.050000000000000e-07 | 5.000000000002832e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.716754900000000e-01 | -4.716748600000000e-01 | 4.230000000000000e-07 | -6.300000000014627e-07 | FAIL |
| Eigenvalue 1 | -6.638080000000000e-01 | -6.638410000000000e-01 | 3.320000000000000e-05 | 3.300000000006076e-05 | PASS |
| Eigenvalue 8 | -5.894500000000000e-01 | -5.894520000000000e-01 | 2.950000000000000e-05 | 1.999999999946489e-06 | PASS |
| Eigenvalue 16 | -3.090810000000000e-01 | -3.090810000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -3.253600000000000e-02 | -3.253600000000000e-02 | 3.250000000000000e-16 | 0.000000000000000e+00 | PASS |