Input 29-soc_solids.01-gs.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -1.119712011000000e+01 | -1.119712011000000e+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 | -5.973328700000000e-01 | -5.973328700000000e-01 | 2.990000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.947605000000000e-01 | 5.947605000000000e-01 | 2.970000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.274639020000000e+00 | -2.274639020000000e+00 | 1.140000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.433874300000000e-01 | -4.433873900000000e-01 | 2.220000000000000e-07 | -4.000000003445692e-08 | PASS |
| Kinetic energy | 3.561985790000000e+00 | 3.561985800000000e+00 | 1.780000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -1.806307710000000e+00 | -1.806307725000000e+00 | 1.650000000000000e-08 | 1.500000013088254e-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 | -1.831102196635610e-03 | -1.831102267256070e-03 | 7.770000000000000e-11 | 7.062046021751034e-11 | PASS |
| x current sp 2 | -2.156037323733570e-03 | -2.156037285958015e-03 | 4.160000000000000e-11 | -3.777555481962458e-11 | PASS |
| x current sp 3 | 3.368731313326320e-05 | 3.368737389870360e-05 | 6.680000000000000e-11 | -6.076544040216564e-11 | PASS |
| x current sp 4 | 2.123762935670370e-05 | 2.123763215857060e-05 | 3.080000000000000e-12 | -2.801866899571851e-12 | PASS |
| z Force Local | -1.912409480000000e-01 | -1.912409680000000e-01 | 2.150000000000000e-08 | 2.000000001722846e-08 | PASS |
| z Force NL | 3.673306290000000e-03 | 3.673311460000000e-03 | 5.690000000000000e-09 | -5.170000000158381e-09 | PASS |