Input 22-berry.02-cubic_Si.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
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 | 1.829905957000000e+01 | 1.752689490000000e+01 | 8.140000000000001e+00 | 7.721646699999987e-01 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.263387671900000e+02 | -2.354480629000000e+02 | 2.610000000000000e+00 | 9.109295709999998e+00 | FAIL |
| Hartree energy | 3.614403438000000e+01 | 3.596187412000000e+01 | 4.250000000000000e-02 | 1.821602600000034e-01 | FAIL |
| Exchange energy | -1.257775322000000e+01 | -1.259799677000000e+01 | 1.690000000000000e-02 | 2.024355000000000e-02 | FAIL |
| Correlation energy | -1.787176550000000e+00 | -1.787730620000000e+00 | 5.800000000000000e-04 | 5.540699999999621e-04 | PASS |
| Kinetic energy | 3.020108613000000e+01 | 3.033206710000000e+01 | 1.070000000000000e-01 | -1.309809699999995e-01 | FAIL |
| External energy | -1.331599540000000e+00 | -4.752685400000000e-01 | 3.100000000000000e-01 | -8.563310000000000e-01 | FAIL |
| Berry energy | 3.077934351400000e+02 | 3.159416556000000e+02 | 8.170000000000000e+00 | -8.148220460000005e+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 | -7.571845000000000e+00 | -7.832578000000000e+00 | 7.380000000000000e-02 | 2.607330000000001e-01 | FAIL |
| Eigenvalue 8 | -7.198432000000000e+00 | -7.471210000000000e+00 | 7.750000000000000e-02 | 2.727779999999997e-01 | FAIL |
| Eigenvalue 16 | -6.673322000000000e+00 | -6.987727000000000e+00 | 6.640000000000000e-02 | 3.144050000000007e-01 | FAIL |