Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 0fe8dcc2cda723db7bfa614b73e6eb662c8bbe1e >
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 | -1.208940826400000e+02 | -1.208940827000000e+02 | 7.150000000000000e-08 | 6.000000496442226e-08 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.517647170000000e+00 | -5.517646200000001e+00 | 1.070000000000000e-06 | -9.699999994339237e-07 | PASS |
| Hartree energy | 3.413300948000000e+01 | 3.413301060000001e+01 | 1.230000000000000e-06 | -1.120000007404087e-06 | PASS |
| Exchange energy | -1.981910534000000e+01 | -1.981910554000000e+01 | 2.200000000000000e-07 | 2.000000023372195e-07 | PASS |
| Correlation energy | -2.002183890000000e+00 | -2.002183910000000e+00 | 2.200000000000000e-08 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 1.709447769000000e+02 | 1.709447810300000e+02 | 4.540000000000000e-06 | -4.130000007762646e-06 | PASS |
| External energy | -2.143056592800000e+02 | -2.143056643850000e+02 | 5.620000000000000e-06 | 5.105000013827521e-06 | PASS |
| Hubbard energy | 1.114316900000000e-01 | 1.114317600000000e-01 | 8.250000000000000e-08 | -7.000000000478845e-08 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.553500000000000e-01 | -5.553500000000000e-01 | 2.780000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -4.826110000000000e-01 | -4.826120000000000e-01 | 2.410000000000000e-05 | 9.999999999732445e-07 | PASS |
| Eigenvalue 16 | -3.104860000000000e-01 | -3.104850000000000e-01 | 1.550000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 17 | -3.293000000000000e-02 | -3.293000000000000e-02 | 3.290000000000000e-16 | 0.000000000000000e+00 | 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) | 1.812389000000000e+00 | 1.812388500000000e+00 | 5.500000000000000e-07 | 5.000000000698890e-07 | PASS |
| Local Magnetic Moment (Ni2) | -1.812389000000000e+00 | -1.812388500000000e+00 | 5.500000000000000e-07 | -5.000000000698890e-07 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.200000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.200000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | 6.020000000000000e-04 | 6.019600000000000e-04 | 3.010000000000000e-07 | 3.999999999997929e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.623731200000000e-01 | -4.623731000000000e-01 | 2.310000000000000e-07 | -2.000000004498403e-08 | PASS |
| Force 1 (x) | -1.251311580000000e-12 | 6.044312350000000e-13 | 6.620000000000000e-12 | -1.855742815000000e-12 | PASS |
| Force 1 (y) | -1.254255900000000e-12 | 6.027895000000000e-13 | 6.620000000000000e-12 | -1.857045400000000e-12 | PASS |
| Force 1 (z) | 1.661412950000000e-11 | 1.280813500000000e-13 | 1.170000000000000e-10 | 1.648604815000000e-11 | PASS |
| Force 2 (x) | -1.488484840000000e-12 | 6.026180899999999e-13 | 6.620000000000000e-12 | -2.091102930000000e-12 | PASS |
| Force 2 (y) | -1.493256540000000e-12 | 6.048425450000000e-13 | 6.620000000000000e-12 | -2.098099085000000e-12 | PASS |
| Force 2 (z) | 1.684238090000000e-11 | 1.401213000000000e-13 | 1.170000000000000e-10 | 1.670225960000000e-11 | PASS |
| Force 3 (x) | -2.287881680000000e-11 | 1.229849220000000e-07 | 2.120000000000000e-07 | -1.230078008168000e-07 | PASS |
| Force 3 (y) | -2.287887050000000e-11 | 1.229849210000000e-07 | 2.120000000000000e-07 | -1.230077998705000e-07 | PASS |
| Force 3 (z) | 7.533082370000000e-12 | -1.229675720000000e-07 | 2.120000000000000e-07 | 1.229751050823700e-07 | PASS |
| Force 4 (x) | 2.561861320000000e-11 | -1.229870900000000e-07 | 2.120000000000000e-07 | 1.230127086132000e-07 | PASS |
| Force 4 (y) | 2.562638290000000e-11 | -1.229870900000000e-07 | 2.120000000000000e-07 | 1.230127163829000e-07 | PASS |
| Force 4 (z) | -4.098959280000000e-11 | 1.229815050000000e-07 | 2.120000000000000e-07 | -1.230224945928000e-07 | PASS |