Input 26-Na.01-gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 2.700000000000000e+01 | 2.700000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 2.700000000000000e+01 | 2.700000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.210000000000000e+02 | 2.210000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.800000000000000e+01 | 4.800000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.201662500000000e-01 | -2.201658700000000e-01 | 1.000000000000000e-04 | -3.799999999942738e-07 | PASS |
| Ion-ion energy | -1.750122200000000e-01 | -1.750122200000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.147730000000000e-02 | -8.147685000000000e-02 | 1.000000000000000e-04 | -4.499999999990623e-07 | PASS |
| Hartree energy | 6.905200000000000e-04 | 6.905400000000000e-04 | 1.000000000000000e-04 | -1.999999999998964e-08 | PASS |
| Exchange energy | -9.482235000000000e-02 | -9.482220000000000e-02 | 1.000000000000000e-04 | -1.500000000043133e-07 | PASS |
| Correlation energy | -2.886216000000000e-02 | -2.886214000000000e-02 | 1.000000000000000e-04 | -1.999999999988122e-08 | PASS |
| Kinetic energy | 5.851186000000000e-02 | 5.850904000000000e-02 | 1.000000000000000e-04 | 2.820000000000600e-06 | PASS |
| External energy | 1.932809000000000e-02 | 1.933110000000000e-02 | 1.000000000000000e-04 | -3.010000000001206e-06 | 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 | -1.303190000000000e-01 | -1.303180000000000e-01 | 1.000000000000000e-04 | -1.000000000001000e-06 | PASS |
| k-point 2 (x) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.558800000000001e-02 | -9.558800000000001e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (y) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 3 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.558800000000001e-02 | -9.558800000000001e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |