Input 36-kli_x.01-gs.inp

Commits > Commit d6f4833c99197407842d58e82c91c418d3d73b88 > Run cmake_foss_2022a_full_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.497399312000000e+01 -1.497399312000000e+01 7.490000000000000e-08 1.776356839400250e-15 PASS
Exchange energy -2.491539910000000e+00 -2.491539910000000e+00 1.250000000000000e-07 -4.440892098500626e-16 PASS
Eigenvalue [1 up] -8.114540000000000e-01 -8.114540000000000e-01 4.060000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [1 dn] -1.029049000000000e+00 -1.029048000000000e+00 5.150000000000000e-06 -1.000000000139778e-06 PASS
Eigenvalue [4 up] -3.897000000000000e-01 -3.896960000000000e-01 1.950000000000000e-05 -4.000000000004000e-06 PASS
Eigenvalue [4 dn] -5.912010000000000e-01 -5.911990000000000e-01 2.960000000000000e-05 -1.999999999946489e-06 PASS
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