Input 36-kli_x.01-gs.inp

Commits > Commit bf0f47cf3302df97f9487d18148dd4e0cf599eb9 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.497403611000000e+01 -1.497403611000000e+01 7.490000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -2.491557500000000e+00 -2.491557500000000e+00 1.250000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [1 up] -8.114520000000000e-01 -8.114520000000000e-01 4.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1 dn] -1.029048000000000e+00 -1.029048000000000e+00 5.150000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [4 up] -3.896960000000000e-01 -3.896960000000000e-01 1.950000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4 dn] -5.911990000000000e-01 -5.911990000000000e-01 2.960000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs