Input 01-nio.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_autotools: [foss2023a-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 | -2.471726130800000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | 2.920000014228208e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667759000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 4.080000003625628e-06 | PASS |
| Exchange energy | -2.776230710000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -3.799999994669179e-07 | PASS |
| Correlation energy | -2.036663400000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | -4.000000020099037e-08 | PASS |
| External energy | -2.107868034200000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -6.860000013375611e-06 | PASS |
| Eigenvalues sum | -3.353197491000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | 6.399999996631323e-06 | PASS |
| Kinetic energy | 1.237767631700000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 3.249999991794539e-06 | PASS |
| Hubbard energy | 2.120107600000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -6.240000000018453e-06 | PASS |
| Total Magnetic Moment | 1.400000000000000e-05 | 6.000000000000000e-06 | 3.000000000000000e-05 | 8.000000000000000e-06 | PASS |
| Local Magnetic Moment (Ni1) | 3.349094000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | -1.999999999835467e-06 | PASS |
| Local Magnetic Moment (Ni2) | -3.349094000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | 1.999999999835467e-06 | 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 | -3.091354000000000e+00 | -3.091355000000000e+00 | 1.550000000000000e-05 | 1.000000000139778e-06 | 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 | 8.726349200000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -1.099999999976120e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887794000000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -8.599999999914232e-07 | PASS |
| Force 1 (x) | 1.167113560000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | -3.500206499999998e-11 | PASS |
| Force 1 (y) | 1.167071180000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | -3.501222775000002e-11 | PASS |
| Force 1 (z) | -1.312804030000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 2.984321500000002e-11 | PASS |
| Force 2 (x) | 1.167148900000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | -3.499449500000002e-11 | PASS |
| Force 2 (y) | 1.167183080000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | -3.499508000000001e-11 | PASS |
| Force 2 (z) | -1.312875770000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 2.984863300000001e-11 | PASS |
| Force 3 (x) | -1.809405170000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | -5.878528000000004e-09 | PASS |
| Force 3 (y) | -1.809405170000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | -5.878527000000001e-09 | PASS |
| Force 3 (z) | 1.836219700000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | 7.265921000000012e-09 | PASS |
| Force 4 (x) | 1.807070910000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | 5.903395349999996e-09 | PASS |
| Force 4 (y) | 1.807070910000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | 5.903400999999995e-09 | PASS |
| Force 4 (z) | -1.833594020000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | -7.314905000000009e-09 | PASS |