Input 18-mgga.02-br89_oep.inp

Commits > Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.650000000000000e-08 0.000000000000000e+00 PASS
Total energy -6.750572010000000e+00 -6.750503600000000e+00 7.530000000000000e-05 -6.840999999990771e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998641050000000e+00 -2.998591375000000e+00 5.460000000000000e-05 -4.967500000008229e-05 PASS
Hartree energy 4.641751880000000e+00 4.641727675000000e+00 2.660000000000000e-05 2.420499999988834e-05 PASS
Int[n*v_xc] -3.071779290000000e+00 -3.071764465000000e+00 1.630000000000000e-05 -1.482500000005160e-05 PASS
Exchange energy -2.181958380000000e+00 -2.181949020000000e+00 1.030000000000000e-05 -9.360000000402380e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084816587000000e+01 1.084809796000000e+01 7.470000000000000e-05 6.791000000028191e-05 PASS
External energy -2.005850072000000e+01 -2.005841903000000e+01 8.990000000000000e-05 -8.169000000179949e-05 PASS
Eigenvalue [1] -1.499321000000000e+00 -1.499296000000000e+00 2.750000000000000e-05 -2.499999999994174e-05 PASS
Exchange energy (orbitals) -2.181958000000000e+00 -2.181951000000000e+00 1.090000000000000e-05 -6.999999999646178e-06 PASS
Exchange energy (virial) -1.043636000000000e+00 -1.043636000000000e+00 5.220000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs