Input 08-spin_orbit_coupling_full.01-hgh.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.732083500000000e+01 -2.732083400000000e+01 1.370000000000000e-05 -1.000000001027956e-06 PASS
Eigenvalue 3 -2.642055600000000e+01 -2.642055300000000e+01 1.320000000000000e-05 -2.999999999531155e-06 PASS
Eigenvalue 5 -1.723274500000000e+01 -1.723277900000000e+01 3.740000000000000e-05 3.399999999942338e-05 PASS
Eigenvalue 7 -1.577928700000000e+01 -1.577928200000000e+01 7.890000000000001e-06 -4.999999999810711e-06 PASS
Eigenvalue 9 -1.470744000000000e+01 -1.470743000000000e+01 7.350000000000000e-05 -1.000000000139778e-05 PASS
Eigenvalue 11 -1.469871900000000e+01 -1.469870500000000e+01 1.540000000000000e-05 -1.400000000018053e-05 PASS
Eigenvalue 13 -1.389224100000000e+01 -1.389222200000000e+01 2.090000000000000e-05 -1.899999999821489e-05 PASS
Eigenvalue 15 -1.365255100000000e+01 -1.365260900000000e+01 6.380000000000001e-05 5.799999999744898e-05 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 4.741000000000000e-01 4.741000000000000e-01 2.370000000000000e-03 0.000000000000000e+00 PASS
<Sz> 7 1.342000000000000e-01 1.342000000000000e-01 6.710000000000000e-04 0.000000000000000e+00 PASS
<Sz> 9 -8.380000000000000e-02 -8.380000000000000e-02 4.190000000000000e-03 0.000000000000000e+00 PASS
<Sz> 11 1.277000000000000e-01 1.277000000000000e-01 6.390000000000000e-04 0.000000000000000e+00 PASS
<Sz> 13 -1.016000000000000e-01 -1.016000000000000e-01 5.080000000000000e-04 0.000000000000000e+00 PASS
<Sz> 15 4.492000000000000e-01 4.492000000000000e-01 2.250000000000000e-03 0.000000000000000e+00 PASS
Force -9.802542570000000e-01 -9.802223630000000e-01 3.510000000000000e-05 -3.189400000003229e-05 PASS
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