Input 01-nio.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-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 | -2.471726169400000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | -9.400000067216752e-07 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667196000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | -1.550000000349883e-06 | PASS |
| Exchange energy | -2.776230717000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -4.499999981533165e-07 | PASS |
| Correlation energy | -2.036663320000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | 3.999999975690116e-08 | PASS |
| External energy | -2.107867924200000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | 4.139999987273768e-06 | PASS |
| Eigenvalues sum | -3.353198458000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | -3.270000000554774e-06 | PASS |
| Kinetic energy | 1.237767582600000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | -1.660000009451323e-06 | PASS |
| Hubbard energy | 2.120099600000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -7.040000000013702e-06 | PASS |
| Total Magnetic Moment | 4.000000000000000e-06 | 6.000000000000000e-06 | 3.000000000000000e-05 | -2.000000000000000e-06 | PASS |
| Local Magnetic Moment (Ni1) | 3.349098000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | 2.000000000279556e-06 | PASS |
| Local Magnetic Moment (Ni2) | -3.349098000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | -2.000000000279556e-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 | 8.726347100000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -3.199999999425884e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887794000000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -8.599999999914232e-07 | PASS |
| Force 1 (x) | 1.257079580000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | -2.600546299999999e-11 | PASS |
| Force 1 (y) | 1.257044030000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | -2.601494275000003e-11 | PASS |
| Force 1 (z) | -1.172588890000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | 4.386472900000003e-11 | PASS |
| Force 2 (x) | 1.257183060000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | -2.599107900000001e-11 | PASS |
| Force 2 (y) | 1.257211220000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | -2.599226600000001e-11 | PASS |
| Force 2 (z) | -1.172622770000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | 4.387393300000001e-11 | PASS |
| Force 3 (x) | -7.453643999999999e-08 | -1.750619890000000e-07 | 1.740000000000000e-07 | 1.005255490000000e-07 | PASS |
| Force 3 (y) | -7.453644070000000e-08 | -1.750619900000000e-07 | 1.740000000000000e-07 | 1.005255493000000e-07 | PASS |
| Force 3 (z) | 7.572980410000000e-08 | 1.763560490000000e-07 | 1.740000000000000e-07 | -1.006262449000000e-07 | PASS |
| Force 4 (x) | 7.428501370000001e-08 | 1.748036956500000e-07 | 1.740000000000000e-07 | -1.005186819500000e-07 | PASS |
| Force 4 (y) | 7.428501520000000e-08 | 1.748036900000000e-07 | 1.740000000000000e-07 | -1.005186748000000e-07 | PASS |
| Force 4 (z) | -7.549528300000000e-08 | -1.760444970000000e-07 | 1.740000000000000e-07 | 1.005492140000000e-07 | PASS |