Input 02-cu2_hgh.01_gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -8.285887047999999e+01 | -8.285887049000000e+01 | 3.300000000000000e-08 | 1.000000793283107e-08 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.028887230000000e+00 | -6.028887210000001e+00 | 3.010000000000000e-07 | -1.999999899027216e-08 | PASS |
| Hartree energy | 1.110700086500000e+02 | 1.110700000000000e+02 | 5.550000000000000e-02 | 8.649999998056046e-06 | PASS |
| Int[n*v_xc] | -1.678775955000000e+01 | -1.678775956000000e+01 | 8.390000000000000e-08 | 1.000000082740371e-08 | PASS |
| Exchange energy | -1.147675795000000e+01 | -1.147675796000000e+01 | 5.740000000000000e-08 | 1.000000082740371e-08 | PASS |
| Correlation energy | -1.320976220000000e+00 | -1.320976220000000e+00 | 6.600000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 9.499183351000001e+01 | 9.499183353000001e+01 | 4.750000000000000e-07 | -2.000000165480742e-08 | PASS |
| External energy | -3.063729786400000e+02 | -3.063729787100000e+02 | 1.530000000000000e-07 | 7.000005552981747e-08 | PASS |
| Eigenvalue 1 | -4.167720000000000e-01 | -4.167720000000000e-01 | 2.080000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.169260000000000e-01 | -3.169260000000000e-01 | 1.580000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -3.107340000000000e-01 | -3.107340000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -2.981390000000000e-01 | -2.981390000000000e-01 | 1.490000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -2.963170000000000e-01 | -2.963170000000000e-01 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.678760000000000e-01 | -2.678760000000000e-01 | 1.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.678760000000000e-01 | -2.678760000000000e-01 | 1.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.225380000000000e-01 | -2.225380000000000e-01 | 1.110000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.156480000000000e-01 | -2.156480000000000e-01 | 1.080000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -2.049840000000000e-01 | -2.049840000000000e-01 | 1.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -1.974760000000000e-01 | -1.974760000000000e-01 | 9.870000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 12 | -1.974760000000000e-01 | -1.974760000000000e-01 | 9.870000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -8.095900000000000e-02 | -8.095900000000000e-02 | 4.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 x | -6.535156500000000e-10 | 3.535693700000000e-10 | 1.810000000000000e-09 | -1.007085020000000e-09 | PASS |
| Force 1 y | 2.213673430000000e-08 | -1.382041600000000e-08 | 5.370000000000000e-08 | 3.595715030000000e-08 | PASS |
| Force 1 z | -2.641602130000000e-01 | -2.641601485000000e-01 | 9.730000000000000e-08 | -6.449999995217226e-08 | PASS |
| Force 2 x | -8.492856980000000e-10 | 3.434319800000001e-10 | 1.920000000000000e-09 | -1.192717678000000e-09 | PASS |
| Force 2 y | 9.561426489999999e-09 | -1.592245410000000e-08 | 5.130000000000000e-08 | 2.548388059000000e-08 | PASS |
| Force 2 z | 2.641601040000000e-01 | 2.641600800000000e-01 | 8.799999999999999e-08 | 2.399999998736746e-08 | PASS |