Input 01-nio.02-unocc.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Band structure k1x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Band structure k1y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Band structure k1z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Red. coord. k1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Red. coord. k3 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Band structure k3x | -1.562000000000000e-02 | -1.562000000000000e-02 | 7.810000000000000e-05 | 1.734723475976807e-18 | PASS |
| Band structure E1(k1) | -2.586807680000000e+00 | -2.586807600000000e+00 | 1.300000000000000e-06 | -7.999999995789153e-08 | PASS |
| Band structure E2(k1) | -2.581886820000000e+00 | -2.581887100000000e+00 | 1.300000000000000e-06 | 2.800000000746650e-07 | PASS |
| Band structure E3(k1) | -2.579833390000000e+00 | -2.579833210000000e+00 | 1.300000000000000e-06 | -1.800000002383229e-07 | PASS |