Input 01-nio.01-U5-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-min-parallel: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.657342370500000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | 2.800000004299363e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827684730000000e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | -1.140000009058895e-06 | PASS |
| Exchange energy | -3.092040160000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | 5.399999949418088e-07 | FAIL |
| Correlation energy | -2.029059210000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -2.832155881100000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | 3.240000012283417e-06 | PASS |
| Eigenvalues sum | -3.165071917000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | 1.229999998741960e-06 | PASS |
| Kinetic energy | 1.590366656500000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | -2.459999990378492e-06 | PASS |
| Hubbard energy | 1.288599800000000e-01 | 1.288599800000000e-01 | 6.439999999999999e-08 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment | -1.000000000000000e-06 | -1.000000000000000e-06 | 1.100000000000000e-06 | 2.117582368135751e-22 | PASS |
| Local Magnetic Moment (Ni1) | 1.793987000000000e+00 | 1.793989000000000e+00 | 8.970000000000001e-06 | -2.000000000057511e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.793987000000000e+00 | -1.793990000000000e+00 | 8.970000000000001e-06 | 2.999999999975245e-06 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | 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 | -2.586286000000000e+00 | -2.586286000000000e+00 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.499388000000000e+00 | -2.499388000000000e+00 | 1.250000000000000e-05 | -4.440892098500626e-16 | PASS |
| Eigenvalue 16 | -5.339540000000000e-01 | -5.339540000000000e-01 | 2.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -1.870840000000000e-01 | -1.870840000000000e-01 | 9.350000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 down 3d4 | 9.527915400000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | -1.499999999765578e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.462555600000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | -4.200000000009751e-07 | PASS |
| Force 1 (x) | 3.016332450000000e-13 | -7.478179150000001e-13 | 7.210000000000000e-12 | 1.049451160000000e-12 | PASS |
| Force 1 (y) | 2.907008700000000e-13 | -7.414391550000001e-13 | 7.220000000000000e-12 | 1.032140025000000e-12 | PASS |
| Force 1 (z) | 6.041214020000000e-13 | 8.537045499999999e-12 | 1.970000000000000e-11 | -7.932924098000000e-12 | PASS |
| Force 2 (x) | 2.716971630000000e-13 | -7.154043949999999e-13 | 7.230000000000000e-12 | 9.871015579999999e-13 | PASS |
| Force 2 (y) | 2.787296500000000e-13 | -7.264058300000000e-13 | 7.200000000000000e-12 | 1.005135480000000e-12 | PASS |
| Force 2 (z) | 5.488819310000000e-13 | 8.506197359999998e-12 | 1.960000000000000e-11 | -7.957315428999998e-12 | PASS |
| Force 3 (x) | -2.220008050000000e-08 | -2.067090960000000e-08 | 8.790000000000000e-08 | -1.529170900000000e-09 | PASS |
| Force 3 (y) | -2.220008050000000e-08 | -2.067091120000000e-08 | 8.790000000000000e-08 | -1.529169300000003e-09 | PASS |
| Force 3 (z) | 2.106220170000000e-08 | 1.956765550000000e-08 | 8.720000000000000e-08 | 1.494546200000002e-09 | PASS |
| Force 4 (x) | 2.219950720000000e-08 | 2.067340070000000e-08 | 8.790000000000000e-08 | 1.526106499999999e-09 | PASS |
| Force 4 (y) | 2.219951110000000e-08 | 2.067339620000000e-08 | 8.790000000000000e-08 | 1.526114900000002e-09 | PASS |
| Force 4 (z) | -2.106335470000000e-08 | -1.957560180000000e-08 | 8.720000000000000e-08 | -1.487752900000002e-09 | PASS |