Input 22-berry.02-cubic_Si.inp
Commits >
Commit bb686499811dbfe67b92ca3aeb5b2659998636fa >
Run GCI_intel_autotools: [intel2023a-serial]
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 | 1.755238231000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 2.548740999999666e-02 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.364082799700000e+02 | -2.354480629000000e+02 | 2.610000000000000e+00 | -9.602170699999988e-01 | PASS |
| Hartree energy | 3.593693689000000e+01 | 3.596187412000000e+01 | 4.250000000000000e-02 | -2.493722999999903e-02 | PASS |
| Exchange energy | -1.258725295000000e+01 | -1.259799677000000e+01 | 1.690000000000000e-02 | 1.074382000000007e-02 | PASS |
| Correlation energy | -1.787435820000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | 2.948000000000395e-04 | PASS |
| Kinetic energy | 3.027328989000000e+01 | 3.033206710000000e+01 | 1.070000000000000e-01 | -5.877720999999880e-02 | PASS |
| External energy | -3.758848800000000e-01 | -4.752685400000000e-01 | 3.100000000000000e-01 | 9.938366000000004e-02 | PASS |
| Berry energy | 3.169056689700000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 9.640133700000320e-01 | 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 | -7.861396000000000e+00 | -7.832578000000000e+00 | 7.380000000000000e-02 | -2.881800000000023e-02 | PASS |
| Eigenvalue 8 | -7.502448000000000e+00 | -7.471210000000000e+00 | 7.750000000000000e-02 | -3.123800000000010e-02 | PASS |
| Eigenvalue 16 | -7.016799000000000e+00 | -6.987727000000000e+00 | 6.640000000000000e-02 | -2.907199999999932e-02 | PASS |