Input 37-sternheimer_polarized.01-gs.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2022a-mpi, foss-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 -1.806885320000000e+01 -1.806885320000000e+01 9.030000000000000e-09 0.000000000000000e+00 PASS
Exchange energy -4.743574180000000e+00 -4.743574180000000e+00 2.370000000000000e-07 -8.881784197001252e-16 PASS
Eigenvalue [1 up] -1.695046000000000e+00 -1.695052000000000e+00 8.480000000000000e-06 5.999999999950489e-06 PASS
Eigenvalue [1 dn] -1.688433000000000e+00 -1.688439000000000e+00 8.440000000000001e-06 5.999999999728445e-06 PASS
Eigenvalue [4 up] -8.307610000000000e-01 -8.307670000000000e-01 4.150000000000000e-05 6.000000000061512e-06 PASS
Eigenvalue [4 dn] -8.206990000000000e-01 -8.207040000000000e-01 4.100000000000000e-05 5.000000000032756e-06 PASS
Compare to other inputs