Input 07-spin_orbit_coupling.01-hgh.inp

Commits > Commit 17b096911440bfe83ad69af07734b73ecc024f80 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.731558000000000e+01 -2.731558000000000e+01 1.370000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 3 -2.638732400000000e+01 -2.638732400000000e+01 1.320000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -1.720531300000000e+01 -1.720531200000000e+01 8.600000000000001e-06 -1.000000001027956e-06 PASS
Eigenvalue 7 -1.574005600000000e+01 -1.574005600000000e+01 7.869999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 9 -1.472349200000000e+01 -1.472349200000000e+01 7.360000000000000e-06 -1.776356839400250e-15 PASS
Eigenvalue 11 -1.468035000000000e+01 -1.468035000000000e+01 7.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 13 -1.389958100000000e+01 -1.389958100000000e+01 6.950000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 15 -1.357911300000000e+01 -1.357911300000000e+01 6.790000000000000e-06 1.776356839400250e-15 PASS
<Sz> 1 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sz> 3 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sz> 5 4.759000000000000e-01 4.759000000000000e-01 2.380000000000000e-03 0.000000000000000e+00 PASS
<Sz> 7 1.324000000000000e-01 1.324000000000000e-01 6.620000000000000e-06 0.000000000000000e+00 PASS
<Sz> 9 -8.820000000000000e-02 -8.820000000000000e-02 4.410000000000000e-03 0.000000000000000e+00 PASS
<Sz> 11 1.290000000000000e-01 1.290000000000000e-01 6.450000000000000e-03 0.000000000000000e+00 PASS
<Sz> 13 -1.046000000000000e-01 -1.046000000000000e-01 5.230000000000000e-04 0.000000000000000e+00 PASS
<Sz> 15 4.555000000000000e-01 4.555000000000000e-01 2.280000000000000e-03 0.000000000000000e+00 PASS
Force -1.495338620000000e+00 -1.495336500000000e+00 2.330000000000000e-06 -2.120000000216393e-06 PASS
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