Input 01-nio.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_autotools: [intel2023a-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 | -2.471726165400000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | -5.400000020472362e-07 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667429000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 7.800000005886432e-07 | PASS |
| Exchange energy | -2.776230721000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -4.899999979102176e-07 | PASS |
| Correlation energy | -2.036663340000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | 1.999999987845058e-08 | PASS |
| External energy | -2.107867977900000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -1.230000009400101e-06 | PASS |
| Eigenvalues sum | -3.353198182000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | -5.099999995650251e-07 | PASS |
| Kinetic energy | 1.237767612100000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 1.290000000153668e-06 | PASS |
| Hubbard energy | 2.120102200000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -6.780000000011777e-06 | PASS |
| Total Magnetic Moment | 9.000000000000000e-06 | 6.000000000000000e-06 | 3.000000000000000e-05 | 3.000000000000000e-06 | PASS |
| Local Magnetic Moment (Ni1) | 3.349097000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | 1.000000000139778e-06 | 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 | 8.726348400000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -1.899999999555035e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887795200000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -7.399999999435636e-07 | PASS |
| Force 1 (x) | 1.522048750000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | 4.914540000000151e-13 | PASS |
| Force 1 (y) | 1.522018160000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | 4.824702499999586e-13 | PASS |
| Force 1 (z) | -1.587595300000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 2.364088000000013e-12 | PASS |
| Force 2 (x) | 1.522031860000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | 4.938009999999806e-13 | PASS |
| Force 2 (y) | 1.522062480000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | 4.928599999999867e-13 | PASS |
| Force 2 (z) | -1.587581160000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 2.378094000000020e-12 | PASS |
| Force 3 (x) | -1.876051170000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | -1.254312800000000e-08 | PASS |
| Force 3 (y) | -1.876051160000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | -1.254312599999999e-08 | PASS |
| Force 3 (z) | 1.887303420000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | 1.237429300000001e-08 | PASS |
| Force 4 (x) | 1.873007080000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | 1.249701235000000e-08 | PASS |
| Force 4 (y) | 1.873007080000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | 1.249701800000000e-08 | PASS |
| Force 4 (z) | -1.884128240000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | -1.236832700000002e-08 | PASS |