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 |