Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 705c4760eef009c58a165e8716adc8057257a566 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
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 | -1.208940827700000e+02 | -1.208940827000000e+02 | 7.150000000000000e-08 | -6.999999868639861e-08 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.517645230000000e+00 | -5.517646200000001e+00 | 1.070000000000000e-06 | 9.700000003221021e-07 | PASS |
| Hartree energy | 3.413301171000000e+01 | 3.413301060000001e+01 | 1.230000000000000e-06 | 1.109999992365829e-06 | PASS |
| Exchange energy | -1.981910574000000e+01 | -1.981910554000000e+01 | 2.200000000000000e-07 | -1.999999987845058e-07 | PASS |
| Correlation energy | -2.002183930000000e+00 | -2.002183910000000e+00 | 2.200000000000000e-08 | -2.000000032253979e-08 | PASS |
| Kinetic energy | 1.709447851600000e+02 | 1.709447810300000e+02 | 4.540000000000000e-06 | 4.130000007762646e-06 | PASS |
| External energy | -2.143056694900000e+02 | -2.143056643850000e+02 | 5.620000000000000e-06 | -5.105000013827521e-06 | PASS |
| Hubbard energy | 1.114318400000000e-01 | 1.114317600000000e-01 | 8.250000000000000e-08 | 7.999999999952490e-08 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.553500000000000e-01 | -5.553500000000000e-01 | 2.780000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -4.826120000000000e-01 | -4.826120000000000e-01 | 2.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | -3.104850000000000e-01 | -3.104850000000000e-01 | 1.550000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -3.293000000000000e-02 | -3.293000000000000e-02 | 3.290000000000000e-16 | 0.000000000000000e+00 | 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) | 1.812388000000000e+00 | 1.812388500000000e+00 | 5.500000000000000e-07 | -4.999999998478444e-07 | PASS |
| Local Magnetic Moment (Ni2) | -1.812388000000000e+00 | -1.812388500000000e+00 | 5.500000000000000e-07 | 4.999999998478444e-07 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.200000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.200000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | 6.019300000000000e-04 | 6.019600000000000e-04 | 3.010000000000000e-07 | -3.000000000003868e-08 | PASS |
| Occupation Ni2 up-down 3d5 | -4.623730900000000e-01 | -4.623731000000000e-01 | 2.310000000000000e-07 | 9.999999994736442e-09 | PASS |
| Force 1 (x) | -8.271806130000000e-25 | 6.044312350000000e-13 | 6.620000000000000e-12 | -6.044312350008271e-13 | PASS |
| Force 1 (y) | -2.205814970000000e-24 | 6.027895000000000e-13 | 6.620000000000000e-12 | -6.027895000022058e-13 | PASS |
| Force 1 (z) | -8.271806130000000e-25 | 1.280813500000000e-13 | 1.170000000000000e-10 | -1.280813500008272e-13 | PASS |
| Force 2 (x) | -8.271806130000000e-25 | 6.026180899999999e-13 | 6.620000000000000e-12 | -6.026180900008271e-13 | PASS |
| Force 2 (y) | -2.205814970000000e-24 | 6.048425450000000e-13 | 6.620000000000000e-12 | -6.048425450022058e-13 | PASS |
| Force 2 (z) | -8.271806130000000e-25 | 1.401213000000000e-13 | 1.170000000000000e-10 | -1.401213000008272e-13 | PASS |
| Force 3 (x) | -6.893171770000000e-24 | 1.229849220000000e-07 | 2.120000000000000e-07 | -1.229849220000000e-07 | PASS |
| Force 3 (y) | 7.168898639999999e-24 | 1.229849210000000e-07 | 2.120000000000000e-07 | -1.229849210000000e-07 | PASS |
| Force 3 (z) | 4.135903060000000e-24 | -1.229675720000000e-07 | 2.120000000000000e-07 | 1.229675720000000e-07 | PASS |
| Force 4 (x) | 8.547533000000000e-24 | -1.229870900000000e-07 | 2.120000000000000e-07 | 1.229870900000000e-07 | PASS |
| Force 4 (y) | -2.757268710000000e-24 | -1.229870900000000e-07 | 2.120000000000000e-07 | 1.229870900000000e-07 | PASS |
| Force 4 (z) | -2.481541840000000e-24 | 1.229815050000000e-07 | 2.120000000000000e-07 | -1.229815050000000e-07 | PASS |