Input 29-soc_solids.01-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_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 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 | -5.973284200000000e-01 | -5.973284200000000e-01 | 2.990000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.947583000000000e-01 | 5.947583100000000e-01 | 2.970000000000000e-07 | -1.000000005024759e-08 | PASS |
| Exchange energy | -2.274638390000000e+00 | -2.274638390000000e+00 | 1.140000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.433873900000000e-01 | -4.433874000000000e-01 | 2.220000000000000e-06 | 9.999999994736442e-09 | PASS |
| Kinetic energy | 3.561985530000000e+00 | 3.561985530000000e+00 | 1.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.806299490000000e+00 | -1.912891550000000e+00 | 1.170000000000000e-01 | 1.065920599999999e-01 | 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 | 5.100000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - y | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.100000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - z | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.100000000000000e-05 | 0.000000000000000e+00 | PASS |
| x current sp 1 | -1.831102102133730e-03 | -1.831102248762410e-03 | 1.620000000000000e-10 | 1.466286803347011e-10 | PASS |
| x current sp 2 | -2.156037640853380e-03 | -2.156037824733380e-03 | 2.020000000000000e-10 | 1.838800002020025e-10 | PASS |
| x current sp 3 | 3.368704048437980e-05 | 3.368726108602600e-05 | 2.430000000000000e-10 | -2.206016461964535e-10 | PASS |
| x current sp 4 | 2.123706441091060e-05 | 2.123700053732240e-05 | 7.050000000000000e-11 | 6.387358819824281e-11 | PASS |
| z Force Local | -1.912407420000000e-01 | -1.912407500000000e-01 | 9.559999999999999e-09 | 7.999999995789153e-09 | PASS |
| z Force NL | 3.673269240000000e-03 | -1.902631500000000e-02 | 2.500000000000000e-02 | 2.269958424000000e-02 | PASS |