Input 20-eigensolver.01-cg.inp

Commits > Commit f2d849ada5a655d1f6759e4d19e0c812b266e6fc > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -1.453825600000000e+01 -1.453825300000000e+01 1.000000000000000e-04 -3.000000001307512e-06 PASS
Eigenvalue 2 -8.140948000000000e+00 -8.140946000000000e+00 4.070000000000000e-05 -2.000000000279556e-06 PASS
Eigenvalue 3 -8.140948000000000e+00 -8.140946000000000e+00 4.070000000000000e-05 -2.000000000279556e-06 PASS
Eigenvalue 4 -8.106235000000000e+00 -8.106232000000000e+00 4.050000000000000e-05 -2.999999999531155e-06 PASS
Partial charge 1 4.157000000000000e+00 4.157000000000000e+00 2.080000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 3 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 4 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Compare to other inputs