Input 21-magnon.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 | -1.239098609800000e+02 | -1.239098609400000e+02 | 6.200000000000000e-08 | -4.000000330961484e-08 | PASS |
| Ion-ion energy | -7.831680646000000e+01 | -7.831680646000000e+01 | 3.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.743911918000000e+01 | -1.743911910000000e+01 | 8.720000000000000e-07 | -7.999999951380232e-08 | PASS |
| Hartree energy | 2.857300971000000e+01 | 2.857300972000000e+01 | 1.430000000000000e-07 | -9.999997274690031e-09 | PASS |
| Exchange energy | -1.562985609000000e+01 | -1.562985608000000e+01 | 7.810000000000000e-08 | -9.999999051046871e-09 | PASS |
| Correlation energy | -1.341657960000000e+00 | -1.341657960000000e+00 | 6.710000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.146093104000000e+01 | 5.146093104000001e+01 | 2.570000000000000e-07 | -7.105427357601002e-15 | PASS |
| External energy | -1.086554811500000e+02 | -1.086554811600000e+02 | 5.430000000000000e-08 | 9.999993721976352e-09 | PASS |
| Total xc torque x | -7.399000000000000e-32 | 1.760000000000000e-30 | 2.890000000000000e-29 | -1.833990000000000e-30 | PASS |
| Total xc torque y | -7.399000000000000e-32 | 1.760000000000000e-30 | 2.890000000000000e-29 | -1.833990000000000e-30 | PASS |
| Total xc torque z | -7.399000000000000e-32 | 1.760000000000000e-30 | 2.890000000000000e-29 | -1.833990000000000e-30 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 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 | -3.262886000000000e+00 | -3.262886000000000e+00 | 1.630000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.255390000000000e+00 | -3.255390000000000e+00 | 1.630000000000000e-04 | 4.440892098500626e-16 | PASS |
| Eigenvalue 3 | -1.932548000000000e+00 | -1.932548000000000e+00 | 9.660000000000001e-06 | 2.220446049250313e-16 | PASS |
| Eigenvalue 4 | -1.924243000000000e+00 | -1.924243000000000e+00 | 9.619999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenval in k-space | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenval in k-space | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenval in k-space | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenval in k-space | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |