Input 02-cu2_hgh.01_gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -8.285887047000000e+01 | -8.285887049000000e+01 | 3.300000000000000e-08 | 2.000000165480742e-08 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.028887200000000e+00 | -6.028887210000001e+00 | 3.010000000000000e-07 | 1.000000082740371e-08 | PASS |
| Hartree energy | 1.110700086600000e+02 | 1.110700000000000e+02 | 5.550000000000000e-02 | 8.659999991778022e-06 | PASS |
| Int[n*v_xc] | -1.678775956000000e+01 | -1.678775956000000e+01 | 8.390000000000000e-08 | 0.000000000000000e+00 | 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 | 9.499183355000000e+01 | 9.499183353000001e+01 | 4.750000000000000e-07 | 1.999998744395270e-08 | PASS |
| External energy | -3.063729786900000e+02 | -3.063729787100000e+02 | 1.530000000000000e-07 | 2.000001586566214e-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 | 1.196902510000000e-09 | 3.535693700000000e-10 | 1.810000000000000e-09 | 8.433331400000001e-10 | PASS |
| Force 1 y | -3.592085810000000e-08 | -1.382041600000000e-08 | 5.370000000000000e-08 | -2.210044210000000e-08 | PASS |
| Force 1 z | -2.641601000000000e-01 | -2.641601485000000e-01 | 9.730000000000000e-08 | 4.850000001610510e-08 | PASS |
| Force 2 x | 1.265017190000000e-09 | 3.434319800000001e-10 | 1.920000000000000e-09 | 9.215852099999999e-10 | PASS |
| Force 2 y | -3.580777290000000e-08 | -1.592245410000000e-08 | 5.130000000000000e-08 | -1.988531880000000e-08 | PASS |
| Force 2 z | 2.641600400000000e-01 | 2.641600800000000e-01 | 8.799999999999999e-08 | -4.000000003445692e-08 | PASS |