Input 07-spin_orbit_coupling.01-hgh.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_omp_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.702202200000000e+01 -2.702202100000000e+01 1.350000000000000e-05 -9.999999974752427e-07 PASS
Eigenvalue 3 -2.609543800000000e+01 -2.609543800000000e+01 1.300000000000000e-05 -3.552713678800501e-15 PASS
Eigenvalue 5 -1.691935900000000e+01 -1.691935800000000e+01 8.460000000000000e-06 -9.999999974752427e-07 PASS
Eigenvalue 7 -1.543482600000000e+01 -1.543482500000000e+01 7.720000000000001e-06 -9.999999992515995e-07 PASS
Eigenvalue 9 -1.440592200000000e+01 -1.440592200000000e+01 7.200000000000000e-06 -1.776356839400250e-15 PASS
Eigenvalue 11 -1.438522500000000e+01 -1.438522500000000e+01 7.190000000000000e-06 -1.776356839400250e-15 PASS
Eigenvalue 13 -1.359864000000000e+01 -1.359863900000000e+01 6.800000000000000e-06 -9.999999974752427e-07 PASS
Eigenvalue 15 -1.327130200000000e+01 -1.327130100000000e+01 6.640000000000000e-06 -1.000000001027956e-06 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 4.760000000000000e-01 4.759000000000000e-01 2.380000000000000e-03 9.999999999998899e-05 PASS
<Sz> 7 1.330000000000000e-01 1.330000000000000e-01 6.650000000000000e-03 0.000000000000000e+00 PASS
<Sz> 9 -8.820000000000000e-02 -8.820000000000000e-02 4.410000000000000e-03 0.000000000000000e+00 PASS
<Sz> 11 1.287000000000000e-01 1.290000000000000e-01 6.450000000000000e-03 -2.999999999999947e-04 PASS
<Sz> 13 -1.044000000000000e-01 -1.046000000000000e-01 5.230000000000000e-04 1.999999999999919e-04 PASS
<Sz> 15 4.549000000000000e-01 4.555000000000000e-01 2.280000000000000e-03 -5.999999999999894e-04 PASS
Force -1.267779080000000e+00 -1.267780740000000e+00 2.030000000000000e-06 1.659999999903405e-06 PASS
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