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

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_foss-2022a_cuda_mpi_omp

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 -2.238800000000000e-01 -2.238950000000000e-01 1.000000000000000e-04 1.500000000001500e-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 -2.695170000000000e-01 -2.695330000000000e-01 1.000000000000000e-04 1.600000000001600e-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 -1.926221500000000e+00 -1.926276920000000e+00 1.000000000000000e-04 5.542000000002822e-05 PASS
Free energy -1.944803620000000e+00 -1.944858610000000e+00 1.000000000000000e-04 5.498999999997700e-05 PASS
Fermi energy -7.659199999999999e-02 -7.659800000000000e-02 1.000000000000000e-04 6.000000000006001e-06 PASS
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