Input 18-mgga.02-br89_oep.inp

Commits > Commit 370adda2f0c97e5430265c4ac8d8eb630d5276fb > Run intel_omp_autotools: [intel2023a-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.650000000000000e-08 0.000000000000000e+00 PASS
Total energy -6.750560580000000e+00 -6.750524599999999e+00 5.220000000000000e-05 -3.598000000071266e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998632560000000e+00 -2.998607360000000e+00 3.710000000000000e-05 -2.519999999961442e-05 PASS
Hartree energy 4.641747970000000e+00 4.641734400000000e+00 1.920000000000000e-05 1.357000000012931e-05 PASS
Int[n*v_xc] -3.071776810000000e+00 -3.071768800000000e+00 1.150000000000000e-05 -8.009999999725181e-06 PASS
Exchange energy -2.181956860000000e+00 -2.181951600000000e+00 7.410000000000000e-06 -5.260000000006926e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084815465000000e+01 1.084811542000000e+01 5.550000000000000e-05 3.923000000050081e-05 PASS
External energy -2.005848730000000e+01 -2.005844038000000e+01 6.640000000000000e-05 -4.691999999906216e-05 PASS
Eigenvalue [1] -1.499316000000000e+00 -1.499304000000000e+00 1.870000000000000e-05 -1.200000000012302e-05 PASS
Exchange energy (orbitals) -2.181957000000000e+00 -2.181951000000000e+00 1.090000000000000e-05 -5.999999999950489e-06 PASS
Exchange energy (virial) -1.043636000000000e+00 -1.043636000000000e+00 5.220000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs