Input 16-scfinlcao_std.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Total energy -1.388748104950000e+03 -1.388748104900000e+03 6.940000000000000e-07 -4.999992597731762e-08 PASS
Ion-ion energy 1.601151136450000e+03 1.601151136450000e+03 8.010000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.625611720800000e+02 -3.625611719500000e+02 1.810000000000000e-07 -1.300000462833850e-07 PASS
Hartree energy 2.713253548410000e+03 2.713253548480000e+03 1.360000000000000e-07 -7.000016921665519e-08 PASS
Int[n*v_xc] -3.744517111300000e+02 -3.744517111100000e+02 1.870000000000000e-07 -2.000001586566214e-08 PASS
Exchange energy -2.627909701500000e+02 -2.627909701300000e+02 1.310000000000000e-07 -2.000001586566214e-08 PASS
Correlation energy -2.574526190000000e+01 -2.574526191000000e+01 1.290000000000000e-07 1.000000082740371e-08 PASS
Kinetic energy 5.563896260900000e+02 5.563896261400000e+02 2.780000000000000e-07 -5.000003966415534e-08 PASS
External energy -5.971006184570000e+03 -5.971006184670000e+03 2.990000000000000e-07 9.999985195463523e-08 PASS
Eigenvalue 1 -2.579722000000000e+01 -2.579722000000000e+01 1.290000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 -2.248967500000000e+01 -2.248967500000000e+01 1.120000000000000e-13 3.552713678800501e-15 PASS
Eigenvalue 3 -2.248821900000000e+01 -2.248821900000000e+01 1.120000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.746307000000000e+01 -1.746307000000000e+01 8.729999999999999e-05 0.000000000000000e+00 PASS
Eigenvalue 5 -1.416809900000000e+01 -1.416809900000000e+01 7.080000000000000e-06 1.776356839400250e-15 PASS
Eigenvalue 6 -1.308143800000000e+01 -1.308143800000000e+01 6.540000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 7 -1.308012700000000e+01 -1.308012700000000e+01 6.540000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 8 -9.356049000000001e+00 -9.356048999999999e+00 4.680000000000000e-05 -1.776356839400250e-15 PASS
Eigenvalue 9 -9.354119000000001e+00 -9.354118999999999e+00 4.680000000000000e-05 -1.776356839400250e-15 PASS
Eigenvalue 10 -8.701048000000000e+00 -8.701048000000000e+00 4.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 11 -8.596164999999999e+00 -8.596164999999999e+00 4.300000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 12 -8.595012000000001e+00 -8.595012000000001e+00 4.300000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 13 -8.110346000000000e+00 -8.110346000000000e+00 4.060000000000000e-05 0.000000000000000e+00 PASS
Dipole Moment x 6.268270000000000e-15 0.000000000000000e+00 1.000000000000000e-10 6.268270000000000e-15 PASS
Dipole Moment y 1.377730000000000e-04 1.377900000000000e-04 6.890000000000000e-08 -1.699999999999662e-08 PASS
Dipole Moment z 8.050170000000000e-01 8.050180000000000e-01 4.030000000000000e-05 -1.000000000028756e-06 PASS
Force C x -4.499446390000000e-14 0.000000000000000e+00 1.000000000000000e-10 -4.499446390000000e-14 PASS
Force C z -3.726566780000000e+00 -3.726567000000000e+00 1.860000000000000e-05 2.199999999952240e-07 PASS
Force Cl y 2.330400310000000e+01 2.330400280000000e+01 1.170000000000000e-06 2.999999999531155e-07 PASS
MATLAB point 1 1.232544258220270e+00 1.232544258220270e+00 6.160000000000000e-14 0.000000000000000e+00 PASS
MATLAB point 2 2.499524955442000e-02 2.499524955442000e-02 1.250000000000000e-13 0.000000000000000e+00 PASS
Partial charge 1 3.973000000000000e+00 3.973000000000000e+00 1.990000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.320000000000001e-01 9.320000000000001e-01 4.660000000000000e-02 0.000000000000000e+00 PASS
Partial charge 3 7.032000000000000e+00 7.032000000000000e+00 3.520000000000000e-02 0.000000000000000e+00 PASS
Partial charge 4 7.032000000000000e+00 7.032000000000000e+00 3.520000000000000e-02 0.000000000000000e+00 PASS
Partial charge 5 7.032000000000000e+00 7.032000000000000e+00 3.520000000000000e-02 0.000000000000000e+00 PASS
Compare to other inputs