Input 09-vdw_ts_sc.01-gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -2.874881049000000e+01 | -2.874881049000000e+01 | 1.440000000000000e-07 | -3.552713678800501e-15 | PASS |
| Ion-ion energy | 2.663589006000000e+01 | 2.663589006000000e+01 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.570531100000000e+00 | -7.570531100000000e+00 | 3.790000000000000e-06 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.016541729000000e+01 | 5.016541729000000e+01 | 2.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -9.955873179999999e+00 | -9.955873179999999e+00 | 4.980000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -6.711196650000000e+00 | -6.711196650000000e+00 | 3.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -8.927599300000000e-01 | -8.927595200000000e-01 | 4.460000000000000e-07 | -4.099999999507276e-07 | PASS |
| van der Waals energy | -6.687500000000000e-04 | -6.687500000000000e-04 | 3.340000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.076818095000000e+01 | 2.076818095000000e+01 | 1.040000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.187136742200000e+02 | -1.187136742200000e+02 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Non-local energy | -7.422542600000000e+00 | -7.422542600000001e+00 | 3.710000000000000e-06 | 8.881784197001252e-16 | PASS |
| Eigenvalue 1 up | -9.315080000000000e-01 | -9.315070000000000e-01 | 4.660000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 2 up | -7.508570000000000e-01 | -7.508640000000000e-01 | 3.750000000000000e-05 | 6.999999999979245e-06 | PASS |
| Eigenvalue 3 up | -4.911380000000000e-01 | -4.911370000000000e-01 | 2.460000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 4 up | -4.043500000000000e-01 | -4.043540000000000e-01 | 2.020000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue 5 up | -4.027400000000000e-01 | -4.027440000000000e-01 | 2.010000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue 6 up | -3.329470000000000e-01 | -3.329470000000000e-01 | 1.660000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.663490000000000e-01 | -2.663490000000000e-01 | 1.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 up | -2.053770000000000e-01 | -2.053810000000000e-01 | 1.030000000000000e-05 | 4.000000000004000e-06 | PASS |