Input 29-soc_solids.01-gs.inp
Commits >
Commit b08cdf9f90eeeab45fcb6d927fb00af611869fe1 >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 1.660000000000000e+02 | 1.660000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.200000000000000e+01 | 1.200000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.119711367000000e+01 | -1.119711367000000e+01 | 5.600000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.082953223000000e+01 | -1.082953223000000e+01 | 5.410000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.973284400000000e-01 | -5.973283900000000e-01 | 2.990000000000000e-07 | -4.999999991817106e-08 | PASS |
| Hartree energy | 5.947582800000000e-01 | 5.947583300000000e-01 | 2.970000000000000e-07 | -5.000000002919336e-08 | PASS |
| Exchange energy | -2.274638390000000e+00 | -2.274638410000000e+00 | 1.140000000000000e-07 | 2.000000032253979e-08 | PASS |
| Correlation energy | -4.433873900000000e-01 | -4.433873900000000e-01 | 2.220000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.561985530000000e+00 | 3.561985570000000e+00 | 1.780000000000000e-07 | -4.000000020099037e-08 | PASS |
| External energy | -1.806299470000000e+00 | -1.806299540000000e+00 | 9.029999999999999e-08 | 7.000000001866624e-08 | PASS |
| Eigenvalue 1 | -3.082720000000000e-01 | -3.082720000000000e-01 | 1.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.082720000000000e-01 | -3.082720000000000e-01 | 1.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.897950000000000e-01 | -1.897950000000000e-01 | 9.490000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 2.023900000000000e-02 | 2.023900000000000e-02 | 1.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| x current sp 1 | -1.831101698405880e-03 | -1.831101703244870e-03 | 5.320000000000000e-12 | 4.838990319555592e-12 | PASS |
| x current sp 2 | -2.156037623356220e-03 | -2.156037613812490e-03 | 1.050000000000000e-11 | -9.543729955624469e-12 | PASS |
| x current sp 3 | 3.368708737831260e-05 | 3.368708926032001e-05 | 2.070000000000000e-12 | -1.882007407989078e-12 | PASS |
| x current sp 4 | 2.123740139661370e-05 | 2.123729132441465e-05 | 1.210000000000000e-10 | 1.100721990496874e-10 | PASS |
| z Force Local | -1.912407770000000e-01 | -1.912407820000000e-01 | 9.559999999999999e-09 | 4.999999997368221e-09 | PASS |
| z Force NL | 3.673297110000000e-03 | 3.673295900000000e-03 | 1.840000000000000e-09 | 1.209999999935568e-09 | PASS |