Input 18-mgga.04-ncbr.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.950000000000000e-06 | 0.000000000000000e+00 | PASS |
Total energy | -6.747299080000000e+00 | -6.747300000000001e+00 | 3.370000000000000e-03 | 9.200000006259756e-07 | PASS |
Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Eigenvalues sum | -2.994546900000000e+00 | -2.994546900000000e+00 | 1.500000000000000e-07 | 4.440892098500626e-16 | PASS |
Hartree energy | 4.615012500000000e+00 | 4.615012500000000e+00 | 2.310000000000000e-06 | 0.000000000000000e+00 | PASS |
Int[n*v_xc] | -3.029259570000000e+00 | -3.029259710000000e+00 | 1.510000000000000e-07 | 1.400000004814217e-07 | PASS |
Exchange energy | -2.166997910000000e+00 | -2.166997910000000e+00 | 2.170000000000000e-14 | 0.000000000000000e+00 | PASS |
Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Kinetic energy | 1.076386193000000e+01 | 1.076386193000000e+01 | 1.080000000000000e-13 | -1.776356839400250e-15 | PASS |
External energy | -1.995917692000000e+01 | -1.995917692000000e+01 | 2.000000000000000e-13 | -3.552713678800501e-15 | PASS |
Eigenvalue [1] | -1.497273000000000e+00 | -1.497269000000000e+00 | 7.490000000000000e-06 | -4.000000000115023e-06 | PASS |