Input 24-o2-spin.01-gs.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_serial_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 -3.141062482000000e+01 -3.141062482000000e+01 1.570000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -7.260549290000000e+00 -7.260549290000000e+00 3.630000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 4.194937078000000e+01 4.194937078000000e+01 2.100000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -5.904062550000000e+00 -5.904062550000000e+00 2.950000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -7.003958900000000e-01 -7.003958900000000e-01 3.500000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.026889503000000e+01 2.026889503000000e+01 1.010000000000000e-07 0.000000000000000e+00 PASS
External energy -1.027685471100000e+02 -1.027685471100000e+02 5.140000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue 1 up -1.240827000000000e+00 -1.240827000000000e+00 6.200000000000000e-15 2.220446049250313e-16 PASS
Eigenvalue 1 dn -1.194001000000000e+00 -1.194001000000000e+00 5.970000000000000e-06 -2.220446049250313e-16 PASS
Eigenvalue 2 up -7.902330000000000e-01 -7.902330000000000e-01 3.950000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 dn -7.276300000000000e-01 -7.276300000000000e-01 3.640000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 3 up -5.207540000000001e-01 -5.207540000000001e-01 2.600000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 dn -4.865400000000000e-01 -4.865400000000000e-01 2.430000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 4 up -4.919010000000000e-01 -4.919010000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 dn -4.267310000000000e-01 -4.267310000000000e-01 2.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 up -4.919010000000000e-01 -4.919010000000000e-01 2.460000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 dn -4.267310000000000e-01 -4.267310000000000e-01 2.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 6 up -2.316500000000000e-01 -2.316500000000000e-01 1.160000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 6 dn -1.528020000000000e-01 -1.528020000000000e-01 7.640000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 7 up -2.316500000000000e-01 -2.316500000000000e-01 1.160000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 7 dn -1.528020000000000e-01 -1.528020000000000e-01 7.640000000000000e-06 0.000000000000000e+00 PASS
Force 9.405050370000000e-02 9.405050370000001e-02 4.700000000000000e-09 -1.387778780781446e-17 PASS
Partial charge 1 6.000000000000000e+00 6.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Partial charge 2 6.000000000000000e+00 6.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Compare to other inputs