Input 08-symmetrization_mgga.01-spg3_sym.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -5.804644230000000e+00 | -5.804644230000000e+00 | 2.900000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -5.328298460000000e+00 | -5.328298460000001e+00 | 2.660000000000000e-07 | 8.881784197001252e-16 | PASS |
| Eigenvalues sum | -1.809341760000000e+00 | -1.809341760000000e+00 | 9.050000000000000e-08 | 2.220446049250313e-16 | PASS |
| Hartree energy | 1.724838610000000e+00 | 1.724838610000000e+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 | -3.623333900000000e-01 | -3.623333900000000e-01 | 1.810000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.946614480000000e+00 | 2.946614480000000e+00 | 1.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -4.785465320000000e+00 | -4.785465320000000e+00 | 2.390000000000000e-07 | 0.000000000000000e+00 | 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 | 4.133911539029690e-02 | 4.133911539029241e-02 | 5.830000000000000e-15 | 4.496403249731884e-15 | PASS |
| Density value 2 | 4.921799593557880e-02 | 4.921799593557490e-02 | 5.610000000000000e-15 | 3.899658373995862e-15 | PASS |
| Bader value 1 | -3.601191962057040e-02 | -3.601191962058630e-02 | 2.170000000000000e-14 | 1.590394482775537e-14 | PASS |
| Bader value 2 | -5.938003030684900e-02 | -5.938003030683320e-02 | 2.880000000000000e-14 | -1.579986141919676e-14 | 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) | 2.129318900000000e-01 | 2.129318900000000e-01 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | -6.961442660000000e-11 | -6.961458850000000e-11 | 3.610000000000000e-15 | 1.619000000062175e-16 | PASS |
| Force 1 (z) | 1.265742920000000e-01 | 1.265742920000000e-01 | 6.330000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | -2.129318900000000e-01 | -2.129318900000000e-01 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | 6.961442660000000e-11 | 6.961458850000000e-11 | 3.610000000000000e-15 | -1.619000000062175e-16 | PASS |
| Force 2 (z) | -1.265742920000000e-01 | -1.265742920000000e-01 | 6.330000000000000e-09 | 0.000000000000000e+00 | PASS |