Input 36-kli_x.01-gs.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.497403692000000e+01 -1.497399312000000e+01 7.490000000000000e-08 -4.379999999848394e-05 FAIL
Exchange energy -2.491542460000000e+00 -2.491539910000000e+00 1.250000000000000e-07 -2.550000000045571e-06 FAIL
Eigenvalue [1 up] -8.114620000000000e-01 -8.114540000000000e-01 4.060000000000000e-05 -8.000000000008001e-06 PASS
Eigenvalue [1 dn] -1.029051000000000e+00 -1.029048000000000e+00 5.150000000000000e-06 -2.999999999975245e-06 PASS
Eigenvalue [4 up] -3.897060000000000e-01 -3.896960000000000e-01 1.950000000000000e-05 -1.000000000001000e-05 PASS
Eigenvalue [4 dn] -5.912030000000000e-01 -5.911990000000000e-01 2.960000000000000e-05 -4.000000000004000e-06 PASS
Compare to other inputs