Input 01-nio.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_omp_autotools: [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 | -2.471726157000000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | 3.000000106112566e-07 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667595000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 2.440000002934539e-06 | PASS |
| Exchange energy | -2.776230724000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -5.199999968397151e-07 | PASS |
| Correlation energy | -2.036663370000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -2.107868010000000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -4.439999997885025e-06 | PASS |
| Eigenvalues sum | -3.353197964000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | 1.669999996067872e-06 | PASS |
| Kinetic energy | 1.237767626900000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 2.769999994711725e-06 | PASS |
| Hubbard energy | 2.120104900000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -6.510000000015115e-06 | PASS |
| Total Magnetic Moment | 1.100000000000000e-05 | 6.000000000000000e-06 | 3.000000000000000e-05 | 5.000000000000000e-06 | PASS |
| Local Magnetic Moment (Ni1) | 3.349095000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | -9.999999996956888e-07 | 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 | -3.091354000000000e+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 | 8.726349900000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -3.999999997894577e-08 | PASS |
| Occupation Ni2 down 3d5 | 8.887798300000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -4.299999999402004e-07 | PASS |
| Force 1 (x) | 1.036437470000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | -4.806967399999999e-11 | PASS |
| Force 1 (y) | 1.036497220000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | -4.806962375000003e-11 | PASS |
| Force 1 (z) | -1.083665020000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 5.275711600000001e-11 | PASS |
| Force 2 (x) | 1.036540530000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | -4.805533200000001e-11 | PASS |
| Force 2 (y) | 1.036517240000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | -4.806166400000000e-11 | PASS |
| Force 2 (z) | -1.083747680000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 5.276144200000003e-11 | PASS |
| Force 3 (x) | -1.387211900000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | 3.634079900000001e-08 | PASS |
| Force 3 (y) | -1.387211880000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | 3.634080199999999e-08 | PASS |
| Force 3 (z) | 1.412826120000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | -3.507343699999998e-08 | PASS |
| Force 4 (x) | 1.385138920000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | -3.628980365000000e-08 | PASS |
| Force 4 (y) | 1.385138860000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | -3.628980399999999e-08 | PASS |
| Force 4 (z) | -1.410658700000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | 3.497862699999998e-08 | PASS |