Input 18-mgga.02-br89_oep.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run foss_mpi_opt_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.720000000000000e-09 0.000000000000000e+00 PASS
Total energy -6.750536450000000e+00 -6.750524599999999e+00 5.220000000000000e-05 -1.185000000081260e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998615070000000e+00 -2.998607360000000e+00 3.710000000000000e-05 -7.709999999772066e-06 PASS
Hartree energy 4.641739500000000e+00 4.641734400000000e+00 1.920000000000000e-05 5.100000000091143e-06 PASS
Int[n*v_xc] -3.071771720000000e+00 -3.071768800000000e+00 1.150000000000000e-05 -2.920000000017353e-06 PASS
Exchange energy -2.181953600000000e+00 -2.181951600000000e+00 7.410000000000000e-06 -1.999999999835467e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084813076000000e+01 1.084811542000000e+01 5.550000000000000e-05 1.534000000091851e-05 PASS
External energy -2.005845858000000e+01 -2.005844038000000e+01 6.640000000000000e-05 -1.819999999952415e-05 PASS
Eigenvalue [1] -1.499308000000000e+00 -1.499304000000000e+00 1.870000000000000e-05 -4.000000000115023e-06 PASS
Exchange energy (orbitals) -2.181954000000000e+00 -2.181951000000000e+00 1.090000000000000e-05 -2.999999999975245e-06 PASS
Exchange energy (virial) -1.043637000000000e+00 -1.043636000000000e+00 5.220000000000000e-06 -9.999999999177334e-07 PASS
Compare to other inputs