Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 7340c9717a63bb8691685536ab6dd281015dc066 >
Run foss_cuda_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 | -9.550195881000000e+01 | -9.550195915000000e+01 | 1.850000000000000e-06 | 3.399999997100167e-07 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.691807510000000e+00 | 3.691806580000000e+00 | 2.050000000000000e-06 | 9.300000001211117e-07 | PASS |
| Hartree energy | 1.645947658000000e+01 | 1.645947641000000e+01 | 2.160000000000000e-06 | 1.699999998550084e-07 | PASS |
| Exchange energy | -1.646773461000000e+01 | -1.646773470000000e+01 | 1.190000000000000e-06 | 9.000000034120603e-08 | PASS |
| Correlation energy | -1.849676810000000e+00 | -1.849676800000000e+00 | 9.250000000000000e-07 | -1.000000016126990e-08 | PASS |
| Kinetic energy | 1.009921206700000e+02 | 1.009921218700000e+02 | 2.930000000000000e-06 | -1.199999999812462e-06 | PASS |
| External energy | -1.048625852000000e+02 | -1.048625862800000e+02 | 4.380000000000000e-06 | 1.080000004094472e-06 | PASS |
| Hubbard energy | 1.827931200000000e-01 | 1.827931000000000e-01 | 9.140000000000000e-08 | 2.000000001722846e-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 | -3.203550000000000e-01 | -3.203580000000000e-01 | 1.600000000000000e-05 | 2.999999999975245e-06 | PASS |
| Eigenvalue 8 | 5.405700000000000e-02 | 5.404800000000000e-02 | 5.610000000000000e-05 | 9.000000000002062e-06 | PASS |
| Eigenvalue 16 | 1.274660000000000e-01 | 1.274740000000000e-01 | 2.530000000000000e-05 | -8.000000000008001e-06 | PASS |
| Eigenvalue 17 | 1.941930000000000e-01 | 1.941910000000000e-01 | 1.210000000000000e-05 | 2.000000000002000e-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) | 2.850613000000000e+00 | 2.850612000000000e+00 | 1.430000000000000e-05 | 1.000000000139778e-06 | PASS |
| Local Magnetic Moment (Ni2) | -2.850612000000000e+00 | -2.850612000000000e+00 | 1.430000000000000e-05 | 0.000000000000000e+00 | 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 | -1.642219300000000e-01 | -1.642220000000000e-01 | 8.209999999999999e-06 | 7.000000001866624e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.311362600000000e-01 | -4.311370800000000e-01 | 4.200000000000000e-06 | 8.200000000124774e-07 | PASS |
| Force 1 (x) | 1.751278240000000e-12 | 6.044312350000000e-13 | 6.620000000000000e-12 | 1.146847005000000e-12 | PASS |
| Force 1 (y) | 1.755251490000000e-12 | 6.027895000000000e-13 | 6.620000000000000e-12 | 1.152461990000000e-12 | PASS |
| Force 1 (z) | -9.020468520000000e-12 | 1.280813500000000e-13 | 1.170000000000000e-10 | -9.148549870000000e-12 | PASS |
| Force 2 (x) | 1.753773970000000e-12 | 6.026180899999999e-13 | 6.620000000000000e-12 | 1.151155880000000e-12 | PASS |
| Force 2 (y) | 1.751158830000000e-12 | 6.048425450000000e-13 | 6.620000000000000e-12 | 1.146316285000000e-12 | PASS |
| Force 2 (z) | -9.014326650000000e-12 | 1.401213000000000e-13 | 1.170000000000000e-10 | -9.154447949999999e-12 | PASS |
| Force 3 (x) | -6.756769750000000e-08 | 1.229849220000000e-07 | 2.120000000000000e-07 | -1.905526195000000e-07 | PASS |
| Force 3 (y) | -6.756769810000000e-08 | 1.229849210000000e-07 | 2.120000000000000e-07 | -1.905526191000000e-07 | PASS |
| Force 3 (z) | 6.757474110000000e-08 | -1.229675720000000e-07 | 2.120000000000000e-07 | 1.905423131000000e-07 | PASS |
| Force 4 (x) | 6.756419240000000e-08 | -1.229870900000000e-07 | 2.120000000000000e-07 | 1.905512824000000e-07 | PASS |
| Force 4 (y) | 6.756419170000001e-08 | -1.229870900000000e-07 | 2.120000000000000e-07 | 1.905512817000000e-07 | PASS |
| Force 4 (z) | -6.755670630000000e-08 | 1.229815050000000e-07 | 2.120000000000000e-07 | -1.905382113000000e-07 | PASS |