Input 18-mgga.01-br89.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy (libxc5) -6.750542320000000e+00 -6.750229740000000e+00 3.380000000000000e-07 -3.125800000001178e-04 FAIL
Eigenvalues sum (libxc5) -2.998619910000000e+00 -2.998096100000000e+00 1.500000000000000e-06 -5.238099999997914e-04 FAIL
Hartree energy (libxc5) 4.641741420000000e+00 4.641603870000000e+00 2.320000000000000e-07 1.375499999998198e-04 FAIL
Int[n*v_xc] (libxc5) -3.071772860000000e+00 -3.071689770000000e+00 1.540000000000000e-07 -8.308999999995237e-05 FAIL
Exchange energy (libxc5) -2.181954330000000e+00 -2.181901300000000e+00 1.090000000000000e-08 -5.302999999967639e-05 FAIL
Kinetic energy (libxc5) 1.084813567000000e+01 1.084775135000000e+01 5.420000000000000e-08 3.843200000002156e-04 FAIL
External energy (libxc5) -2.005846461000000e+01 -2.005800189000000e+01 1.000000000000000e-07 -4.627200000015819e-04 FAIL
Eigenvalue [1] (libxc5) -1.499310000000000e+00 -1.499048000000000e+00 7.500000000000000e-06 -2.619999999997624e-04 FAIL
energy_density 1.310597087683510e+01 1.310568217277475e+01 3.470000000000000e-04 2.887040603507529e-04 PASS
Compare to other inputs