Input 01-nio.01-U5-gs.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss-cmake: [foss2022a-mpi, foss-min-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 | -2.471726180700000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | -2.069999993636884e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667486000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 1.349999998012663e-06 | PASS |
| Exchange energy | -2.776230714000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -4.199999992238190e-07 | PASS |
| Correlation energy | -2.036663350000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.107867986000000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -2.039999998260100e-06 | PASS |
| Eigenvalues sum | -3.353198353000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | -2.219999998942512e-06 | PASS |
| Kinetic energy | 1.237767613900000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 1.470000000836080e-06 | PASS |
| Hubbard energy | 2.120102000000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -6.800000000001249e-06 | PASS |
| Total Magnetic Moment | 7.000000000000000e-06 | 6.000000000000000e-06 | 3.000000000000000e-05 | 9.999999999999997e-07 | PASS |
| Local Magnetic Moment (Ni1) | 3.349096000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni2) | -3.349096000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) | 1.000000000000000e-06 | 0.000000000000000e+00 | 2.000000000000000e-06 | 1.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 1.000000000000000e-06 | 0.000000000000000e+00 | 2.000000000000000e-06 | 1.000000000000000e-06 | 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 | -3.091355000000000e+00 | -3.091355000000000e+00 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.961429000000000e+00 | -2.961429000000000e+00 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | -4.388940000000000e-01 | -4.390400000000000e-01 | 2.200000000000000e-04 | 1.459999999999795e-04 | PASS |
| Eigenvalue 17 | -1.660720000000000e-01 | -1.660720000000000e-01 | 8.300000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 down 3d4 | 8.726350700000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | 3.999999997894577e-08 | PASS |
| Occupation Ni2 down 3d5 | 8.887803399999999e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | 7.999999995789153e-08 | PASS |
| Force 1 (x) | 9.875664959999999e-11 | 1.517134210000000e-10 | 8.399999999999999e-11 | -5.295677139999999e-11 | PASS |
| Force 1 (y) | 9.875701100000000e-11 | 1.517193457500000e-10 | 8.399999999999999e-11 | -5.296233475000003e-11 | PASS |
| Force 1 (z) | -1.218766400000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 3.924697800000002e-11 | PASS |
| Force 2 (x) | 9.876305950000000e-11 | 1.517093850000000e-10 | 8.399999999999999e-11 | -5.294632550000001e-11 | PASS |
| Force 2 (y) | 9.876971430000000e-11 | 1.517133880000000e-10 | 8.399999999999999e-11 | -5.294367370000000e-11 | PASS |
| Force 2 (z) | -1.218748850000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 3.926132500000001e-11 | PASS |
| Force 3 (x) | -1.555293360000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | 1.953265300000001e-08 | PASS |
| Force 3 (y) | -1.555293390000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | 1.953265100000000e-08 | PASS |
| Force 3 (z) | 1.578691300000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | -1.848691900000000e-08 | PASS |
| Force 4 (x) | 1.553318170000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | -1.947187864999999e-08 | PASS |
| Force 4 (y) | 1.553318120000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | -1.947187799999998e-08 | PASS |
| Force 4 (z) | -1.576253790000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | 1.841911799999998e-08 | PASS |