Input 22-berry.02-cubic_Si.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Space group | 2.270000000000000e+02 | 2.270000000000000e+02 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.400000000000000e+01 | 2.400000000000000e+01 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Total energy | 1.501705327000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | -2.509841630000002e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.351755555100000e+02 | -2.354480629000000e+02 | 2.610000000000000e+00 | 2.725073899999870e-01 | PASS |
| Hartree energy | 3.596865312000000e+01 | 3.596187412000000e+01 | 4.250000000000000e-02 | 6.779000000001645e-03 | PASS |
| Exchange energy | -1.259958899000000e+01 | -1.259799677000000e+01 | 1.690000000000000e-02 | -1.592220000000921e-03 | PASS |
| Correlation energy | -1.787785350000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | -5.473000000000283e-05 | PASS |
| Kinetic energy | 3.034120724000000e+01 | 3.033206710000000e+01 | 1.070000000000000e-01 | 9.140139999999519e-03 | PASS |
| External energy | -5.243552400000000e-01 | -4.752685400000000e-01 | 3.100000000000000e-01 | -4.908669999999998e-02 | PASS |
| Berry energy | 3.131654645200000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | -2.776191079999990e+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 | -7.824267000000000e+00 | -7.832578000000000e+00 | 7.380000000000000e-02 | 8.310999999999957e-03 | PASS |
| Eigenvalue 8 | -7.463115000000000e+00 | -7.471210000000000e+00 | 7.750000000000000e-02 | 8.094999999999963e-03 | PASS |
| Eigenvalue 16 | -6.981454000000000e+00 | -6.987727000000000e+00 | 6.640000000000000e-02 | 6.273000000000195e-03 | PASS |