Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -9.543226170000000e+01 | -9.543228699000001e+01 | 3.380000000000000e-05 | 2.529000001061377e-05 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.246156860000000e+00 | 3.246299590000000e+00 | 1.570000000000000e-04 | -1.427300000003129e-04 | PASS |
| Hartree energy | 1.657478701000000e+01 | 1.657475129500000e+01 | 4.160000000000000e-05 | 3.571499999921457e-05 | PASS |
| Exchange energy | -1.650738098000000e+01 | -1.650736872000000e+01 | 1.300000000000000e-05 | -1.225999999832084e-05 | PASS |
| Correlation energy | -1.848281180000000e+00 | -1.848281600000000e+00 | 4.670000000000000e-07 | 4.199999998899528e-07 | PASS |
| Kinetic energy | 1.013495467900000e+02 | 1.013494365700000e+02 | 1.290000000000000e-04 | 1.102199999962750e-04 | PASS |
| External energy | -1.052797175300000e+02 | -1.052795899300000e+02 | 1.510000000000000e-04 | -1.275999999990063e-04 | PASS |
| Hubbard energy | 2.351366400000000e-01 | 2.351220400000000e-01 | 1.710000000000000e-05 | 1.460000000000350e-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) | 2.886238000000000e+00 | 2.886218500000000e+00 | 2.360000000000000e-05 | 1.950000000006114e-05 | PASS |
| Local Magnetic Moment (Ni2) | -2.886192000000000e+00 | -2.886196000000000e+00 | 1.440000000000000e-05 | 4.000000000115023e-06 | PASS |
| Local Magnetic Moment (O1) | -2.900000000000000e-05 | 0.000000000000000e+00 | 3.190000000000000e-05 | -2.900000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | -2.900000000000000e-05 | 0.000000000000000e+00 | 3.190000000000000e-05 | -2.900000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -1.645329500000000e-01 | -1.645333050000000e-01 | 5.880000000000000e-07 | 3.549999999796771e-07 | PASS |
| Occupation Ni2 up-down 3d5 | -4.396304800000000e-01 | -4.396300800000000e-01 | 2.530000000000000e-06 | -4.000000000115023e-07 | PASS |
| Eigenvalue 1 | -3.188040000000000e-01 | -3.188050000000000e-01 | 1.590000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 8 | 2.725900000000000e-02 | 2.730000000000000e-02 | 1.370000000000000e-03 | -4.100000000000631e-05 | PASS |
| Eigenvalue 16 | 9.199499999999999e-02 | 9.199200000000000e-02 | 4.600000000000000e-05 | 2.999999999989122e-06 | PASS |
| Eigenvalue 17 | 1.973990000000000e-01 | 1.973980000000000e-01 | 9.870000000000000e-06 | 1.000000000001000e-06 | PASS |