Input 07-sic.01-gs.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.079704221000000e+01 -2.079684332000000e+01 2.940000000000000e-04 -1.988900000000626e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357637240000000e+00 -5.357531500000000e+00 1.350000000000000e-04 -1.057399999995212e-04 PASS
Hartree energy 1.803610086000000e+01 1.803583342000000e+01 3.340000000000000e-04 2.674400000017840e-04 PASS
Int[n*v_xc] -5.879640300000000e+00 -5.879242529999999e+00 4.370000000000000e-04 -3.977700000010742e-04 PASS
Exchange energy -3.282944400000000e+00 -3.282713600000000e+00 2.540000000000000e-04 -2.307999999997534e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815704000000000e+00 7.815781420000000e+00 1.470000000000000e-04 -7.741999999932858e-05 PASS
External energy -4.336589716000000e+01 -4.336579996000000e+01 4.570000000000000e-04 -9.719999999902029e-05 PASS
Eigenvalue 1 -1.051621000000000e+00 -1.051616000000000e+00 1.430000000000000e-05 -5.000000000032756e-06 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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