Input 22-berry.02-cubic_Si.inp
Commits >
Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 >
Run intel_mpi_autotools: [intel2023a-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 | 2.001619797000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 2.489303069999998e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.351912092600000e+02 | -2.354480629000000e+02 | 8.410000000000000e+00 | 2.568536400000028e-01 | PASS |
| Hartree energy | 3.596194663000000e+01 | 3.596187412000000e+01 | 1.370000000000000e-01 | 7.251000000252361e-05 | PASS |
| Exchange energy | -1.260203432000000e+01 | -1.259799677000000e+01 | 2.050000000000000e-02 | -4.037549999999612e-03 | PASS |
| Correlation energy | -1.787885500000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | -1.548799999999684e-04 | PASS |
| Kinetic energy | 3.036292435000000e+01 | 3.033206710000000e+01 | 1.180000000000000e-01 | 3.085725000000039e-02 | PASS |
| External energy | -4.875437800000000e-01 | -4.752685400000000e-01 | 7.510000000000000e-01 | -1.227523999999997e-02 | PASS |
| Berry energy | 3.181728725800000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | 2.231216979999999e+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 | -7.824025000000000e+00 | -7.832578000000000e+00 | 2.420000000000000e-01 | 8.553000000000033e-03 | PASS |
| Eigenvalue 8 | -7.463175000000000e+00 | -7.471210000000000e+00 | 2.510000000000000e-01 | 8.035000000000458e-03 | PASS |
| Eigenvalue 16 | -6.978925000000000e+00 | -6.987727000000000e+00 | 2.780000000000000e-01 | 8.802000000000199e-03 | PASS |