Input 18-mgga.02-br89_oep.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_ppc_autotools: [foss2022a-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.720000000000000e-09 0.000000000000000e+00 PASS
Total energy -6.750554140000000e+00 -6.750524599999999e+00 5.220000000000000e-05 -2.954000000077173e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998628150000000e+00 -2.998607360000000e+00 3.710000000000000e-05 -2.078999999977071e-05 PASS
Hartree energy 4.641745450000000e+00 4.641734400000000e+00 1.920000000000000e-05 1.105000000034551e-05 PASS
Int[n*v_xc] -3.071775360000000e+00 -3.071768800000000e+00 1.150000000000000e-05 -6.560000000099819e-06 PASS
Exchange energy -2.181955890000000e+00 -2.181951600000000e+00 7.410000000000000e-06 -4.289999999684824e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084814726000000e+01 1.084811542000000e+01 5.550000000000000e-05 3.184000000011622e-05 PASS
External energy -2.005847848000000e+01 -2.005844038000000e+01 6.640000000000000e-05 -3.810000000115110e-05 PASS
Eigenvalue [1] -1.499314000000000e+00 -1.499304000000000e+00 1.870000000000000e-05 -1.000000000006551e-05 PASS
Exchange energy (orbitals) -2.181956000000000e+00 -2.181951000000000e+00 1.090000000000000e-05 -4.999999999810711e-06 PASS
Exchange energy (virial) -1.043636000000000e+00 -1.043636000000000e+00 5.220000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs