Input 17-scfinlcao_alt.01-gs.inp

Commits > Commit b15abc005d0b5301cd748c91bbd98ee634ebaa25 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.390517814050000e+03 -1.390517814050000e+03 6.949999999999999e-08 0.000000000000000e+00 PASS
Ion-ion energy 1.601151136450000e+03 1.601151136450000e+03 8.010000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.627088617800000e+02 -3.627088617800000e+02 1.810000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 2.714909395650000e+03 2.714909395650000e+03 1.360000000000000e-07 4.547473508864641e-13 PASS
Int[n*v_xc] -3.745936705000000e+02 -3.745936705000000e+02 1.870000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.628949545900000e+02 -2.628949545900000e+02 1.310000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -2.574940898000000e+01 -2.574940898000000e+01 1.290000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 5.571100544300000e+02 5.571100544300000e+02 2.790000000000000e-07 0.000000000000000e+00 PASS
External energy -5.975044026320000e+03 -5.975044026320000e+03 2.990000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -2.576458000000000e+01 -2.576458000000000e+01 1.290000000000000e-13 0.000000000000000e+00 PASS
Eigenvalue 2 -2.255377200000000e+01 -2.255377200000000e+01 1.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -2.254297600000000e+01 -2.254297600000000e+01 1.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.751810200000000e+01 -1.751810200000000e+01 8.760000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 5 -1.418641000000000e+01 -1.418641000000000e+01 7.090000000000000e-05 -1.776356839400250e-15 PASS
Eigenvalue 6 -1.311415000000000e+01 -1.311415000000000e+01 6.560000000000000e-05 -1.776356839400250e-15 PASS
Eigenvalue 7 -1.310083700000000e+01 -1.310083700000000e+01 6.550000000000000e-06 1.776356839400250e-15 PASS
Eigenvalue 8 -9.333383000000000e+00 -9.333383000000000e+00 4.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 9 -9.329644999999999e+00 -9.329644999999999e+00 4.660000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 10 -8.677989000000000e+00 -8.677989000000000e+00 4.340000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 11 -8.575360999999999e+00 -8.575360999999999e+00 4.290000000000000e-14 0.000000000000000e+00 PASS
Eigenvalue 12 -8.565930000000000e+00 -8.565930000000000e+00 4.280000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 13 -8.091295000000001e+00 -8.091294999999999e+00 4.050000000000000e-05 -1.776356839400250e-15 PASS
Dipole Moment x -1.418890000000000e-14 0.000000000000000e+00 1.000000000000000e-10 -1.418890000000000e-14 PASS
Dipole Moment y 7.076410000000000e-03 7.076410000000000e-03 3.540000000000000e-07 0.000000000000000e+00 PASS
Dipole Moment z 8.004480000000000e-01 8.004480000000000e-01 4.000000000000000e-05 0.000000000000000e+00 PASS
Partial charge 1 3.983000000000000e+00 3.983000000000000e+00 1.990000000000000e-02 4.440892098500626e-16 PASS
Partial charge 2 9.460000000000000e-01 9.460000000000000e-01 4.730000000000000e-02 0.000000000000000e+00 PASS
Partial charge 3 7.023000000000000e+00 7.023000000000001e+00 3.510000000000000e-02 -8.881784197001252e-16 PASS
Partial charge 4 7.024000000000000e+00 7.024000000000000e+00 3.510000000000000e-02 0.000000000000000e+00 PASS
Partial charge 5 7.024000000000000e+00 7.024000000000000e+00 3.510000000000000e-02 0.000000000000000e+00 PASS
Compare to other inputs