Input 37-sternheimer_polarized.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.806886115000000e+01 -1.806886115000000e+01 9.029999999999999e-08 0.000000000000000e+00 PASS
Exchange energy -4.743572020000000e+00 -4.743572020000000e+00 2.370000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1 up] -1.695052000000000e+00 -1.695052000000000e+00 8.480000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [1 dn] -1.688439000000000e+00 -1.688439000000000e+00 8.440000000000001e-06 -2.220446049250313e-16 PASS
Eigenvalue [4 up] -8.307670000000000e-01 -8.307670000000000e-01 4.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4 dn] -8.207040000000000e-01 -8.207040000000000e-01 4.100000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs