Input 18-mgga.02-br89_oep.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_cuda_autotools: [foss2022a-cuda-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 -6.750477190000000e+00 -6.750524599999999e+00 5.220000000000000e-05 4.740999999963691e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998573670000000e+00 -2.998607360000000e+00 3.710000000000000e-05 3.369000000041922e-05 PASS
Hartree energy 4.641716940000000e+00 4.641734400000000e+00 1.920000000000000e-05 -1.745999999958059e-05 PASS
Int[n*v_xc] -3.071758320000000e+00 -3.071768800000000e+00 1.150000000000000e-05 1.048000000025695e-05 PASS
Exchange energy -2.181944900000000e+00 -2.181951600000000e+00 7.410000000000000e-06 6.700000000137152e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084806496000000e+01 1.084811542000000e+01 5.550000000000000e-05 -5.045999999886419e-05 PASS
External energy -2.005838004000000e+01 -2.005844038000000e+01 6.640000000000000e-05 6.034000000099127e-05 PASS
Eigenvalue [1] -1.499287000000000e+00 -1.499304000000000e+00 1.870000000000000e-05 1.699999999993373e-05 PASS
Exchange energy (orbitals) -2.181945000000000e+00 -2.181951000000000e+00 1.090000000000000e-05 6.000000000394579e-06 PASS
Exchange energy (virial) -1.043637000000000e+00 -1.043636000000000e+00 5.220000000000000e-06 -9.999999999177334e-07 PASS
Compare to other inputs