Input 08-symmetrization_mgga.01-spg3_sym.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -5.804643880000000e+00 | -5.804643880000000e+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 | -1.809341300000000e+00 | -1.809341300000000e+00 | 9.050000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.724838810000000e+00 | 1.724838810000000e+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 | -3.623334000000000e-01 | 1.810000000000000e-06 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.946614630000000e+00 | 2.946614630000000e+00 | 1.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -4.785465620000000e+00 | -4.785465620000000e+00 | 2.390000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | 2.129317990000000e-01 | 2.798777520000000e-01 | 7.360000000000000e-02 | -6.694595299999997e-02 | PASS |
| Force 1 (y) | -5.800306250000000e-11 | -5.800183630000000e-11 | 6.140000000000000e-15 | -1.226200000003447e-15 | PASS |
| Force 1 (z) | 1.265742540000000e-01 | 9.540883360000001e-02 | 3.430000000000000e-02 | 3.116542039999999e-02 | PASS |
| Force 2 (x) | -2.129317990000000e-01 | -2.798777520000000e-01 | 7.360000000000000e-02 | 6.694595299999997e-02 | PASS |
| Force 2 (y) | 5.800306260000000e-11 | 5.800183630000000e-11 | 6.140000000000000e-15 | 1.226300000000273e-15 | PASS |
| Force 2 (z) | -1.265742540000000e-01 | -9.540883360000001e-02 | 3.430000000000000e-02 | -3.116542039999999e-02 | 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 | 4.133911120255830e-02 | 4.133911120244441e-02 | 1.270000000000000e-13 | 1.138950045387332e-13 | PASS |
| Density value 2 | 4.921800021757380e-02 | 4.921800000000000e-02 | 2.460000000000000e-05 | 2.175737923160170e-10 | PASS |
| Bader value 1 | -3.601189489253680e-02 | -3.601189489308860e-02 | 6.140000000000000e-13 | 5.518016599204145e-13 | PASS |
| Bader value 2 | -5.938005341549580e-02 | -5.938005341481400e-02 | 7.620000000000000e-13 | -6.817948983162125e-13 | PASS |
| Eigenvalue [ k=1, n=1 ] | -4.457500000000000e-01 | -4.457530000000000e-01 | 2.230000000000000e-05 | 3.000000000030756e-06 | PASS |
| Eigenvalue [ k=1, n=2 ] | -1.550500000000000e-01 | -1.550520000000000e-01 | 7.750000000000000e-06 | 2.000000000002000e-06 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.350800000000000e-01 | -1.350810000000000e-01 | 6.750000000000000e-06 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k=1, n=4 ] | -1.071060000000000e-01 | -1.071070000000000e-01 | 5.360000000000000e-06 | 9.999999999871223e-07 | PASS |