Input 02-cu2_hgh.02_gs_current.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -1.047760015900000e+02 | -1.047760015800000e+02 | 5.240000000000000e-08 | -1.000000793283107e-08 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.438210384000000e+01 | -1.438210383000000e+01 | 7.190000000000000e-08 | -9.999999051046871e-09 | PASS |
| Hartree energy | 1.253938398000000e+02 | 1.253938398100000e+02 | 1.100000000000000e-08 | -9.999993721976352e-09 | PASS |
| Int[n*v_xc] | -1.988151187000000e+01 | -1.988151187500000e+01 | 5.500000000000000e-09 | 4.999996860988176e-09 | PASS |
| Exchange energy | -1.374297524000000e+01 | -1.374297524000000e+01 | 6.870000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.388594580000000e+00 | -1.388594580000000e+00 | 6.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.493881394800000e+02 | 1.493881394900000e+02 | 1.100000000000000e-08 | -9.999979511121637e-09 | PASS |
| External energy | -3.946764110600000e+02 | -3.946764110650000e+02 | 1.650000000000000e-08 | 5.000003966415534e-09 | PASS |
| Current 1 pos | -4.200000000000000e+00 | -4.200000000000000e+00 | 2.100000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 1 val | -4.788159352566360e-03 | -4.788159322810490e-03 | 6.340000000000000e-11 | -2.975586964326649e-11 | PASS |
| Current 2 pos | -2.450000000000000e+00 | -2.450000000000000e+00 | 2.450000000000000e-14 | 0.000000000000000e+00 | PASS |
| Current 2 val | -3.563583924237700e-01 | -3.563583927547500e-01 | 5.200000000000000e-10 | 3.309800211681591e-10 | PASS |
| Current 3 pos | -7.000000000000000e-01 | -7.000000000000000e-01 | 3.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 3 val | -1.838112700983330e-02 | -1.838112703432700e-02 | 8.700000000000000e-11 | 2.449369873591678e-11 | PASS |
| Current 4 pos | 0.000000000000000e+00 | 8.000000000000000e-01 | 4.000000000000000e+00 | -8.000000000000000e-01 | PASS |
| Current 4 val | 1.897252262740110e-11 | 1.138857765217720e-11 | 1.070000000000000e-11 | 7.583944975223901e-12 | PASS |
| Current 5 pos | 2.100000000000000e+00 | 3.200000000000000e+00 | 1.600000000000000e+00 | -1.100000000000000e+00 | PASS |
| Current 5 val | 5.296285144554900e-02 | 5.296285146791844e-02 | 3.640000000000000e-11 | -2.236943963396243e-11 | PASS |
| Current 6 pos | 2.450000000000000e+00 | 3.600000000000000e+00 | 1.800000000000000e+00 | -1.149999999999999e+00 | PASS |
| Current 6 val | 3.563583927499230e-01 | 3.563583929557770e-01 | 3.400000000000000e-10 | -2.058540005123177e-10 | PASS |
| Current 7 pos | 2.800000000000000e+00 | 2.800000000000000e+00 | 2.800000000000000e-14 | -4.440892098500626e-16 | PASS |
| Current 7 val | 1.450642838263970e-01 | 1.450642839498620e-01 | 1.840000000000000e-10 | -1.234650159886996e-10 | PASS |
| Eigenvalue 1 | -2.051997000000000e+00 | -2.051997000000000e+00 | 1.030000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.051782000000000e+00 | -2.051782000000000e+00 | 2.050000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -7.873440000000000e-01 | -7.873440000000000e-01 | 3.940000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -7.584330000000000e-01 | -7.584330000000000e-01 | 3.790000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -2.953840000000000e-01 | -2.953840000000000e-01 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.773900000000000e-01 | -2.773900000000000e-01 | 2.770000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.672620000000000e-01 | -2.672620000000000e-01 | 1.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.281280000000000e-01 | -2.281280000000000e-01 | 1.140000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.155720000000000e-01 | -2.155720000000000e-01 | 1.080000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -1.610570000000000e-01 | -1.610570000000000e-01 | 8.049999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -9.859200000000000e-02 | -9.859200000000001e-02 | 4.930000000000000e-05 | 1.387778780781446e-17 | PASS |
| Eigenvalue 12 | -8.548900000000000e-02 | -8.548900000000001e-02 | 4.270000000000000e-07 | 1.387778780781446e-17 | PASS |
| Eigenvalue 13 | -5.360500000000000e-02 | -5.360500000000001e-02 | 2.680000000000000e-05 | 6.938893903907228e-18 | PASS |