Input 03-magnetic.03-gs-polarized.inp

Commits > Commit e0b7240ece6c1278a2610f2d337090ca4d2c526d > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 up -2.238810000000000e-01 -2.238950000000000e-01 1.000000000000000e-04 1.400000000001400e-05 PASS
Eigenvalue 2 up -3.331300000000000e-02 -3.331900000000000e-02 1.000000000000000e-04 5.999999999999062e-06 PASS
Eigenvalue 3 up -2.527300000000000e-02 -2.527900000000000e-02 1.000000000000000e-04 5.999999999999062e-06 PASS
Eigenvalue 4 up -1.544000000000000e-02 -1.544600000000000e-02 1.000000000000000e-04 5.999999999999062e-06 PASS
Eigenvalue 1 dn -2.695180000000000e-01 -2.695330000000000e-01 1.000000000000000e-04 1.500000000004276e-05 PASS
Eigenvalue 2 dn -7.734000000000001e-02 -7.734600000000000e-02 1.000000000000000e-04 5.999999999992123e-06 PASS
Eigenvalue 3 dn -6.846800000000000e-02 -6.847399999999999e-02 1.000000000000000e-04 5.999999999992123e-06 PASS
Eigenvalue 4 dn -5.946700000000000e-02 -5.947300000000000e-02 1.000000000000000e-04 5.999999999999062e-06 PASS
Total energy -1.926224400000000e+00 -1.926276920000000e+00 1.000000000000000e-04 5.252000000011137e-05 PASS
Free energy -1.944806510000000e+00 -1.944858610000000e+00 1.000000000000000e-04 5.209999999999937e-05 PASS
Fermi energy -7.659199999999999e-02 -7.659800000000000e-02 1.000000000000000e-04 6.000000000006001e-06 PASS
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