Input 07-spin_orbit_coupling.02-rkb.inp

Commits > Commit 97b4f3224f9be7c1ae7006b6639b45be6cefbdcd > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.330000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 1 -2.728752000000000e+01 -2.728752000000000e+01 1.360000000000000e-04 -3.552713678800501e-15 PASS
Eigenvalue 3 -2.640807600000000e+01 -2.640807600000000e+01 1.320000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -1.705814200000000e+01 -1.705814200000000e+01 8.530000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 7 -1.572034200000000e+01 -1.572034200000000e+01 7.859999999999999e-06 0.000000000000000e+00 PASS
Eigenvalue 9 -1.463505200000000e+01 -1.463505200000000e+01 7.320000000000000e-06 1.776356839400250e-15 PASS
Eigenvalue 11 -1.461971900000000e+01 -1.461971900000000e+01 7.310000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 13 -1.381372300000000e+01 -1.381372300000000e+01 6.910000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 15 -1.347135700000000e+01 -1.347135700000000e+01 6.740000000000000e-06 1.776356839400250e-15 PASS
<Sz> 1 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
<Sz> 3 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
<Sz> 5 4.696000000000000e-01 4.709000000000000e-01 2.350000000000000e-03 -1.299999999999968e-03 PASS
<Sz> 7 1.281000000000000e-01 1.281000000000000e-01 6.410000000000000e-04 0.000000000000000e+00 PASS
<Sz> 9 1.292000000000000e-01 1.296000000000000e-01 6.480000000000000e-04 -3.999999999999837e-04 PASS
<Sz> 11 -8.770000000000000e-02 -8.770000000000000e-02 4.390000000000000e-03 0.000000000000000e+00 PASS
<Sz> 13 -9.870000000000000e-02 -9.870000000000001e-02 4.940000000000000e-03 1.387778780781446e-17 PASS
<Sz> 15 4.533000000000000e-01 4.533000000000000e-01 2.270000000000000e-03 0.000000000000000e+00 PASS
Force -8.146873600000000e-01 -8.146873600000000e-01 4.070000000000000e-07 0.000000000000000e+00 PASS
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