Input 07-noncollinear.02-acbn0.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -9.541782396000001e+01 | -9.542175578000000e+01 | 4.360000000000000e-03 | 3.931819999991149e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.098611710000000e+00 | 3.149112260000000e+00 | 5.590000000000000e-02 | -5.050054999999976e-02 | PASS |
| Hartree energy | 1.648833238000000e+01 | 1.647640595000000e+01 | 1.320000000000000e-02 | 1.192642999999904e-02 | PASS |
| Exchange energy | -1.645060422000000e+01 | -1.643760188000000e+01 | 1.430000000000000e-02 | -1.300233999999989e-02 | PASS |
| Correlation energy | -1.852933060000000e+00 | -1.854413740000000e+00 | 1.630000000000000e-03 | 1.480680000000012e-03 | PASS |
| Kinetic energy | 1.011439438100000e+02 | 1.011210604400000e+02 | 2.540000000000000e-02 | 2.288337000000240e-02 | PASS |
| External energy | -1.050358109800000e+02 | -1.050111736400000e+02 | 2.740000000000000e-02 | -2.463733999999818e-02 | PASS |
| Hubbard energy | 2.455997000000000e-01 | 2.403178200000000e-01 | 5.840000000000000e-03 | 5.281880000000017e-03 | PASS |
| Total Magnetic Moment x | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 2.934210000000000e+00 | 2.925494000000000e+00 | 9.610000000000000e-03 | 8.716000000000168e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.934145000000000e+00 | -2.925450000000000e+00 | 9.610000000000000e-03 | -8.694999999999897e-03 | PASS |
| Local Magnetic Moment (O1) | -4.300000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.430000000000000e-04 | PASS |
| Local Magnetic Moment (O2) | -4.300000000000000e-05 | 1.000000000000000e-04 | 5.000000000000000e-03 | -1.430000000000000e-04 | PASS |
| Occupation Ni2 up-down 3d4 | -3.210722000000000e-02 | -3.151064000000000e-02 | 6.710000000000000e-04 | -5.965799999999993e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.428178800000000e-01 | -4.424019200000000e-01 | 5.060000000000000e-04 | -4.159599999999930e-04 | PASS |
| Eigenvalue 1 | -3.183790000000000e-01 | -3.187870000000000e-01 | 4.490000000000000e-04 | 4.079999999999639e-04 | PASS |
| Eigenvalue 8 | 7.368000000000000e-03 | 1.317000000000000e-02 | 6.420000000000000e-03 | -5.802000000000001e-03 | PASS |
| Eigenvalue 16 | 1.052540000000000e-01 | 1.040280000000000e-01 | 1.470000000000000e-03 | 1.226000000000005e-03 | PASS |
| Eigenvalue 17 | 1.987970000000000e-01 | 1.979470000000000e-01 | 9.370000000000000e-04 | 8.499999999999897e-04 | PASS |