Input 02-ACBN0.02-lif.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.260000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.430952923000000e+01 | -2.430952923000000e+01 | 1.220000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.442250723000000e+01 | -1.442250723000000e+01 | 7.210000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.503035780000000e+00 | -4.503035779999999e+00 | 2.250000000000000e-07 | -8.881784197001252e-16 | PASS |
| Hartree energy | 8.279869789999999e+00 | 8.279869789999999e+00 | 4.140000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -4.382465930000000e+00 | -4.382465930000000e+00 | 2.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.934977400000000e-01 | -4.934920000000000e-01 | 2.470000000000000e-05 | -5.740000000031831e-06 | PASS |
| Kinetic energy | 1.763413158000000e+01 | 1.763413158000000e+01 | 1.760000000000000e-13 | -3.552713678800501e-15 | PASS |
| Hubbard energy | 5.490259000000000e-02 | 5.490259000000000e-02 | 2.750000000000000e-09 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Li) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (F) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Occupation F down 2p2 | 9.615896600000000e-01 | 9.615896600000000e-01 | 4.810000000000000e-07 | 0.000000000000000e+00 | PASS |
| Occupation F down 2p3 | 9.615896600000000e-01 | 9.615896600000000e-01 | 4.810000000000000e-07 | 0.000000000000000e+00 | PASS |
| U2p F | 4.954890000000000e-01 | 4.954780000000000e-01 | 2.480000000000000e-05 | 1.100000000003876e-05 | PASS |
| Kanamori U | 8.638810000000000e-01 | 8.638620000000000e-01 | 4.320000000000000e-05 | 1.899999999999125e-05 | PASS |
| Kanamori Up | 7.801010000000000e-01 | 7.800840000000000e-01 | 3.900000000000000e-05 | 1.700000000004476e-05 | PASS |
| Kanamori J | 4.220400000000000e-02 | 4.220400000000001e-02 | 2.110000000000000e-07 | -6.938893903907228e-18 | PASS |
| k-point 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 up | -9.418860000000000e-01 | -9.418860000000000e-01 | 4.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 dn | -9.418860000000000e-01 | -9.418860000000000e-01 | 4.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -4.107690000000000e-01 | -4.107690000000000e-01 | 2.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.107690000000000e-01 | -4.107690000000000e-01 | 2.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | 2.830460000000000e-01 | 2.830460000000000e-01 | 1.420000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -5.477576660000000e-13 | 0.000000000000000e+00 | 1.500000000000000e-12 | -5.477576660000000e-13 | PASS |
| Force 1 (y) | 6.607646110000000e-14 | 0.000000000000000e+00 | 1.500000000000000e-12 | 6.607646110000000e-14 | PASS |
| Force 1 (z) | -5.287522079999999e-13 | 0.000000000000000e+00 | 1.500000000000000e-12 | -5.287522079999999e-13 | PASS |
| Force 2 (x) | 5.477576660000000e-13 | 0.000000000000000e+00 | 1.500000000000000e-12 | 5.477576660000000e-13 | PASS |
| Force 2 (y) | -6.607646110000000e-14 | 0.000000000000000e+00 | 1.500000000000000e-12 | -6.607646110000000e-14 | PASS |
| Force 2 (z) | 5.287522079999999e-13 | 0.000000000000000e+00 | 1.500000000000000e-12 | 5.287522079999999e-13 | PASS |