Input 01-sg15-h.01-gs.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -4.459930300000000e-01 -4.459930300000000e-01 2.230000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -2.330965700000000e-01 -2.330965600000000e-01 1.170000000000000e-07 -9.999999994736442e-09 PASS
Hartree energy 2.835937000000000e-01 2.835937000000000e-01 1.420000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -1.934950200000000e-01 -1.934950200000000e-01 9.670000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -3.970468000000000e-02 -3.970468000000000e-02 1.990000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 4.209446700000000e-01 4.209446700000000e-01 2.100000000000000e-07 0.000000000000000e+00 PASS
External energy -9.173317100000000e-01 -9.173317000000000e-01 4.590000000000000e-07 -1.000000005024759e-08 PASS
Non-local energy -3.254520000000000e-02 -3.254520000000000e-02 1.630000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue -2.330970000000000e-01 -2.330970000000000e-01 1.170000000000000e-05 0.000000000000000e+00 PASS
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