Input 01-nio.01-U5-gs.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_intel_omp_autotools: [intel2022a-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 | -2.471726188100000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | -2.809999983810485e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667033000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | -3.180000000213568e-06 | PASS |
| Exchange energy | -2.776230712000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -3.999999975690116e-07 | PASS |
| Correlation energy | -2.036663300000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | 6.000000007944095e-08 | PASS |
| External energy | -2.107867897900000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | 6.769999998823550e-06 | PASS |
| Eigenvalues sum | -3.353198845000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | -7.140000001015778e-06 | PASS |
| Kinetic energy | 1.237767573200000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | -2.600000001962144e-06 | PASS |
| Hubbard energy | 2.120097100000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -7.290000000020891e-06 | PASS |
| Total Magnetic Moment | 2.000000000000000e-06 | 6.000000000000000e-06 | 3.000000000000000e-05 | -4.000000000000001e-06 | PASS |
| Local Magnetic Moment (Ni1) | 3.349099000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | 2.999999999975245e-06 | PASS |
| Local Magnetic Moment (Ni2) | -3.349099000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | -2.999999999975245e-06 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-06 | 0.000000000000000e+00 | 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 | 8.726348000000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -2.299999999344493e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887798600000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -4.000000000115023e-07 | PASS |
| Force 1 (x) | 8.280996050000000e-11 | 1.517134210000000e-10 | 8.399999999999999e-11 | -6.890346049999999e-11 | PASS |
| Force 1 (y) | 8.281007610000000e-11 | 1.517193457500000e-10 | 8.399999999999999e-11 | -6.890926965000003e-11 | PASS |
| Force 1 (z) | -8.065114299999999e-11 | -1.611236180000000e-10 | 1.350000000000000e-10 | 8.047247500000002e-11 | PASS |
| Force 2 (x) | 8.282135560000000e-11 | 1.517093850000000e-10 | 8.399999999999999e-11 | -6.888802940000001e-11 | PASS |
| Force 2 (y) | 8.283034040000000e-11 | 1.517133880000000e-10 | 8.399999999999999e-11 | -6.888304760000000e-11 | PASS |
| Force 2 (z) | -8.067360120000000e-11 | -1.611362100000000e-10 | 1.350000000000000e-10 | 8.046260880000002e-11 | PASS |
| Force 3 (x) | -1.723785260000000e-08 | -1.750619890000000e-07 | 1.740000000000000e-07 | 1.578241364000000e-07 | PASS |
| Force 3 (y) | -1.723785670000000e-08 | -1.750619900000000e-07 | 1.740000000000000e-07 | 1.578241333000000e-07 | PASS |
| Force 3 (z) | 1.800858160000000e-08 | 1.763560490000000e-07 | 1.740000000000000e-07 | -1.583474674000000e-07 | PASS |
| Force 4 (x) | 1.707222130000000e-08 | 1.748036956500000e-07 | 1.740000000000000e-07 | -1.577314743500000e-07 | PASS |
| Force 4 (y) | 1.707221630000000e-08 | 1.748036900000000e-07 | 1.740000000000000e-07 | -1.577314737000000e-07 | PASS |
| Force 4 (z) | -1.784725690000000e-08 | -1.760444970000000e-07 | 1.740000000000000e-07 | 1.581972401000000e-07 | PASS |