Input 07-sic.01-gs.inp

Commits > Commit 648faf2c6f79684bb4504aeb1ba8c9cb14e3b2f7 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.079711082000000e+01 -2.079684332000000e+01 2.940000000000000e-04 -2.674999999996430e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357654580000000e+00 -5.357531500000000e+00 1.350000000000000e-04 -1.230799999998311e-04 PASS
Hartree energy 1.803613740000000e+01 1.803583342000000e+01 3.340000000000000e-04 3.039800000017578e-04 PASS
Int[n*v_xc] -5.879623180000000e+00 -5.879242529999999e+00 4.370000000000000e-04 -3.806500000012036e-04 PASS
Exchange energy -3.282942020000000e+00 -3.282713600000000e+00 2.540000000000000e-04 -2.284200000000070e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815914660000000e+00 7.815781420000000e+00 1.470000000000000e-04 1.332400000002565e-04 PASS
External energy -4.336621556000000e+01 -4.336579996000000e+01 4.570000000000000e-04 -4.155999999966298e-04 PASS
Eigenvalue 1 -1.051629000000000e+00 -1.051616000000000e+00 1.430000000000000e-05 -1.300000000004076e-05 PASS
Eigenvalue 2 -5.424080000000000e-01 -5.424040000000000e-01 2.710000000000000e-05 -4.000000000004000e-06 PASS
Eigenvalue 3 -5.424010000000000e-01 -5.423710000000000e-01 3.300000000000000e-05 -2.999999999997449e-05 PASS
Eigenvalue 4 -5.423900000000000e-01 -5.423660000000000e-01 2.710000000000000e-05 -2.400000000002400e-05 PASS
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