Input 07-sic.01-gs.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > 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
Total energy -2.079710265000000e+01 -2.079684332000000e+01 2.940000000000000e-04 -2.593299999986698e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357650510000000e+00 -5.357531500000000e+00 1.350000000000000e-04 -1.190099999996974e-04 PASS
Hartree energy 1.803613246000000e+01 1.803583342000000e+01 3.340000000000000e-04 2.990400000015825e-04 PASS
Int[n*v_xc] -5.879621300000000e+00 -5.879242529999999e+00 4.370000000000000e-04 -3.787700000010830e-04 PASS
Exchange energy -3.282940980000000e+00 -3.282713600000000e+00 2.540000000000000e-04 -2.273799999996662e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815910650000000e+00 7.815781420000000e+00 1.470000000000000e-04 1.292300000006463e-04 PASS
External energy -4.336620752000000e+01 -4.336579996000000e+01 4.570000000000000e-04 -4.075599999993074e-04 PASS
Eigenvalue 1 -1.051628000000000e+00 -1.051616000000000e+00 1.430000000000000e-05 -1.200000000012302e-05 PASS
Eigenvalue 2 -5.424080000000000e-01 -5.424040000000000e-01 2.710000000000000e-05 -4.000000000004000e-06 PASS
Eigenvalue 3 -5.424000000000000e-01 -5.423710000000000e-01 3.300000000000000e-05 -2.899999999994574e-05 PASS
Eigenvalue 4 -5.423890000000000e-01 -5.423660000000000e-01 2.710000000000000e-05 -2.299999999999525e-05 PASS
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