Input 09-vdw_ts_sc.01-gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > 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 -2.874878073000000e+01 -2.874878073000000e+01 1.440000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 2.663589006000000e+01 2.663589006000000e+01 1.330000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.570565540000000e+00 -7.570565540000000e+00 3.790000000000000e-07 8.881784197001252e-16 PASS
Hartree energy 5.016538032000000e+01 5.016538032000000e+01 2.510000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -9.955878410000000e+00 -9.955878410000000e+00 4.980000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -6.711189130000000e+00 -6.711189130000000e+00 3.360000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -8.927595200000000e-01 -8.927595200000000e-01 4.460000000000000e-07 0.000000000000000e+00 PASS
van der Waals energy -6.546900000000000e-04 -6.546900000000000e-04 3.270000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.076811820000000e+01 2.076811820000000e+01 1.040000000000000e-06 0.000000000000000e+00 PASS
External energy -1.187135667200000e+02 -1.187135667200000e+02 5.940000000000000e-08 0.000000000000000e+00 PASS
Non-local energy -7.422501060000000e+00 -7.422501060000000e+00 3.710000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 up -9.315070000000000e-01 -9.315070000000000e-01 4.660000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 up -7.508640000000000e-01 -7.508640000000000e-01 3.750000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 up -4.911370000000000e-01 -4.911370000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.043540000000000e-01 -4.043540000000000e-01 2.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.027440000000000e-01 -4.027440000000000e-01 2.010000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 up -3.329470000000000e-01 -3.329470000000000e-01 1.660000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.663490000000000e-01 -2.663490000000000e-01 1.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 up -2.053810000000000e-01 -2.053810000000000e-01 1.030000000000000e-05 0.000000000000000e+00 PASS
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