Input 07-symmetrization_lda.03-spg75_sym.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.103110710000000e+00 | -2.103110710000000e+00 | 2.100000000000000e-14 | -4.440892098500626e-16 | PASS |
| Ion-ion energy | -1.485095700000000e-01 | -1.485095700000000e-01 | 7.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.303790820000000e+00 | -1.303790820000000e+00 | 6.520000000000000e-08 | 2.220446049250313e-16 | PASS |
| Hartree energy | 1.003447630000000e+00 | 1.003447630000000e+00 | 5.020000000000000e-08 | -2.220446049250313e-16 | PASS |
| Exchange energy | -9.784442100000000e-01 | -9.784441400000000e-01 | 4.890000000000000e-07 | -7.000000001866624e-08 | PASS |
| Correlation energy | -1.808169800000000e-01 | -1.808169700000000e-01 | 9.040000000000000e-08 | -9.999999994736442e-09 | PASS |
| Kinetic energy | 1.765726340000000e+00 | 1.765726340000000e+00 | 8.830000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -3.564513000000000e+00 | -3.564512600000000e+00 | 1.780000000000000e-06 | -3.999999997894577e-07 | PASS |
| Eigenvalue [ k=1, n=1 ] | -4.829560000000000e-01 | -4.829550000000000e-01 | 2.410000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue [ k=1, n=2 ] | -1.145770000000000e-01 | -1.145760000000000e-01 | 5.730000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.145770000000000e-01 | -1.145760000000000e-01 | 5.730000000000000e-06 | -1.000000000001000e-06 | PASS |
| Partial charge 1 | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Density value 1 | 2.130263527390060e-02 | 2.130263527386200e-02 | 1.620000000000000e-13 | 3.859759734048396e-14 | PASS |
| Density value 2 | 3.142732610976070e-02 | 3.142732610979660e-02 | 1.420000000000000e-13 | -3.590183705881600e-14 | PASS |
| Bader value 1 | 4.403400889358380e-02 | 4.403400000000000e-02 | 2.200000000000000e-05 | 8.893583793023740e-09 | PASS |
| Bader value 2 | 7.473476983609650e-02 | 7.473476983618960e-02 | 1.240000000000000e-12 | -9.309220061481938e-14 | PASS |
| Force 1 (x) | 3.876333380000000e-03 | 3.876333380000000e-03 | 1.940000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 3.388574410000000e-03 | 3.388573300000000e-03 | 1.690000000000000e-09 | 1.109999999901468e-09 | PASS |
| Force 1 (z) | 5.341323860000000e-16 | 5.158752785000001e-16 | 4.170000000000000e-17 | 1.825710749999995e-17 | PASS |
| Force 2 (x) | -3.388574410000000e-03 | -3.388573300000000e-03 | 1.690000000000000e-09 | -1.109999999901468e-09 | PASS |
| Force 2 (y) | 3.876333380000000e-03 | 3.876333380000000e-03 | 1.940000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 6.921037390000000e-17 | 6.172172920000000e-17 | 1.960000000000000e-17 | 7.488644700000003e-18 | PASS |