Input 08-symmetrization_mgga.01-spg3_sym.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -5.804644360000000e+00 | -5.804644230000000e+00 | 2.900000000000000e-07 | -1.300000000981072e-07 | PASS |
| Ion-ion energy | -5.328298460000000e+00 | -5.328298460000001e+00 | 2.660000000000000e-07 | 8.881784197001252e-16 | PASS |
| Eigenvalues sum | -1.809341660000000e+00 | -1.809341660000000e+00 | 9.050000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.724839120000000e+00 | 1.724839120000000e+00 | 8.620000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.623334000000000e-01 | -3.623333900000000e-01 | 1.810000000000000e-07 | -1.000000005024759e-08 | PASS |
| Kinetic energy | 2.946614930000000e+00 | 2.946614930000000e+00 | 1.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -4.785466160000000e+00 | -4.785466159999999e+00 | 2.390000000000000e-07 | -8.881784197001252e-16 | PASS |
| Partial charge 1 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Density value 1 | 4.133911222246200e-02 | 4.133911539029200e-02 | 3.480000000000000e-09 | -3.167830005257333e-09 | PASS |
| Density value 2 | 4.921800028910210e-02 | 4.921799593557490e-02 | 4.790000000000000e-09 | 4.353527198464047e-09 | PASS |
| Bader value 1 | -3.601192265823290e-02 | -3.601191962058630e-02 | 3.340000000000000e-09 | -3.037646599535204e-09 | PASS |
| Bader value 2 | -5.938004748163510e-02 | -5.938003030683320e-02 | 1.890000000000000e-08 | -1.717480190011056e-08 | PASS |
| Eigenvalue [ k=1, n=1 ] | -4.457500000000000e-01 | -4.457500000000000e-01 | 2.230000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=2 ] | -1.550500000000000e-01 | -1.550500000000000e-01 | 7.750000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.350800000000000e-01 | -1.350800000000000e-01 | 6.750000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=4 ] | -1.071060000000000e-01 | -1.071060000000000e-01 | 5.360000000000000e-06 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | 2.129317750000000e-01 | 2.129317750000000e-01 | 1.060000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | -1.562958750000000e-15 | -1.923577940000000e-15 | 3.830000000000000e-15 | 3.606191899999999e-16 | PASS |
| Force 1 (z) | 1.265742370000000e-01 | 1.265742370000000e-01 | 6.330000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | -2.129317750000000e-01 | -2.129317750000000e-01 | 1.060000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | 1.562958750000000e-15 | 1.923605050000000e-15 | 3.830000000000000e-15 | -3.606462999999997e-16 | PASS |
| Force 2 (z) | -1.265742370000000e-01 | -1.265742370000000e-01 | 6.330000000000000e-09 | 0.000000000000000e+00 | PASS |