Input 29-soc_solids.01-gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_ppc_autotools: [foss2022a-serial]
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 | -5.973283900000000e-01 | -5.973283900000000e-01 | 2.990000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.947583300000000e-01 | 5.947583300000000e-01 | 2.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.274638410000000e+00 | -2.274638410000000e+00 | 1.140000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.433873900000000e-01 | -4.433873900000000e-01 | 2.220000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.561985570000000e+00 | 3.561985570000000e+00 | 1.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.806299540000000e+00 | -1.806299540000000e+00 | 9.029999999999999e-08 | 0.000000000000000e+00 | 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 | -1.831101515378620e-03 | -1.831101515378660e-03 | 1.760000000000000e-16 | 4.011548038196366e-17 | PASS |
| x current sp 2 | -2.156037970658810e-03 | -2.156037970658850e-03 | 7.920000000000000e-16 | 4.033232081646076e-17 | PASS |
| x current sp 3 | 3.368701081157900e-05 | 3.368701081166630e-05 | 1.910000000000000e-16 | -8.730537993939524e-17 | PASS |
| x current sp 4 | 2.123731376883900e-05 | 2.123731376883800e-05 | 1.050000000000000e-16 | 9.961107459710572e-19 | PASS |
| z Force Local | -1.912408060000000e-01 | -1.912408060000000e-01 | 9.559999999999999e-09 | 0.000000000000000e+00 | PASS |
| z Force NL | 3.673266090000000e-03 | 3.673266090000000e-03 | 1.840000000000000e-10 | 0.000000000000000e+00 | PASS |