Input 01-nio.01-U5-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_intel_omp_autotools: [intel2023a-serial]
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 | -2.471726134000000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | 2.600000016172999e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667530000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 1.789999998891290e-06 | PASS |
| Exchange energy | -2.776230726000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -5.399999984945225e-07 | PASS |
| Correlation energy | -2.036663370000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -2.107868001700000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -3.609999993159363e-06 | PASS |
| Eigenvalues sum | -3.353197831000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | 2.999999999531155e-06 | PASS |
| Kinetic energy | 1.237767625300000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 2.609999995684120e-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) | -3.349095000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | 9.999999996956888e-07 | 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 | 8.726350899999999e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | 5.999999996841865e-08 | PASS |
| Occupation Ni2 down 3d5 | 8.887803300000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | 7.000000001866624e-08 | PASS |
| Force 1 (x) | 1.159987790000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | -3.571464199999999e-11 | PASS |
| Force 1 (y) | 1.160162540000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | -3.570309175000003e-11 | PASS |
| Force 1 (z) | -1.067686200000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 5.435499800000001e-11 | PASS |
| Force 2 (x) | 1.160134030000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | -3.569598200000001e-11 | PASS |
| Force 2 (y) | 1.159996780000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | -3.571371000000001e-11 | PASS |
| Force 2 (z) | -1.067876690000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 5.434854100000002e-11 | PASS |
| Force 3 (x) | -2.109164940000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | -3.585450500000000e-08 | PASS |
| Force 3 (y) | -2.109164940000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | -3.585450400000000e-08 | PASS |
| Force 3 (z) | 2.138075610000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | 3.745151200000001e-08 | PASS |
| Force 4 (x) | 2.106844820000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | 3.588078635000002e-08 | PASS |
| Force 4 (y) | 2.106844780000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | 3.588078800000000e-08 | PASS |
| Force 4 (z) | -2.135940050000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | -3.754950800000000e-08 | PASS |