Input 18-mgga.02-br89_oep.inp
Commits >
Commit 18848dd43b1805cec78813204483223eec09e06c >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750534230000000e+00 | -6.750503600000000e+00 | 5.170000000000000e-05 | -3.063000000036453e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998613680000000e+00 | -2.998591375000000e+00 | 3.750000000000000e-05 | -2.230500000033331e-05 | PASS |
| Hartree energy | 4.641738440000000e+00 | 4.641727675000000e+00 | 1.830000000000000e-05 | 1.076499999985714e-05 | PASS |
| Int[n*v_xc] | -3.071771060000000e+00 | -3.071764465000000e+00 | 1.120000000000000e-05 | -6.595000000331197e-06 | PASS |
| Exchange energy | -2.181953180000000e+00 | -2.181949020000000e+00 | 7.070000000000000e-06 | -4.160000000030806e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084812716000000e+01 | 1.084809796000000e+01 | 5.070000000000000e-05 | 2.920000000017353e-05 | PASS |
| External energy | -2.005845441000000e+01 | -2.005841903000000e+01 | 6.109999999999999e-05 | -3.537999999991825e-05 | PASS |
| Eigenvalue [1] | -1.499307000000000e+00 | -1.499296000000000e+00 | 1.870000000000000e-05 | -1.099999999998325e-05 | PASS |
| Exchange energy (orbitals) | -2.181953000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -1.999999999835467e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |