Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_omp_autotools: [foss2023a-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 | -9.549911741000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.002719999997794e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622315590000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.534110000000258e-03 | PASS |
| Hartree energy | 1.636250247000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.861999999981379e-04 | PASS |
| Exchange energy | -1.640881299000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.494210000003278e-03 | PASS |
| Correlation energy | -1.854239170000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.437569999999777e-03 | PASS |
| Kinetic energy | 1.007493471500000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.374750999998753e-02 | PASS |
| External energy | -1.045742601400000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.863769999999931e-02 | PASS |
| Hubbard energy | 1.826943200000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.459999999999575e-05 | 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 | -3.201230000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.130000000000077e-04 | PASS |
| Eigenvalue 8 | 4.164000000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.214000000000001e-03 | PASS |
| Eigenvalue 16 | 1.418850000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.085000000000006e-03 | PASS |
| Eigenvalue 17 | 1.952610000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.970000000000032e-04 | 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) | 2.895554000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.714000000000553e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895561000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.728999999999985e-03 | PASS |
| Local Magnetic Moment (O1) | 2.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 2.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 2.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | 2.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.426612000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.410299999999967e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331980100000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.360200000000034e-04 | PASS |
| Force 1 (x) | 4.726285100000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.508656980000000e-11 | PASS |
| Force 1 (y) | 4.723922490000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.509212341000000e-11 | PASS |
| Force 1 (z) | -5.995692240000000e-12 | -3.991075180000000e-11 | 1.260000000000000e-10 | 3.391505956000000e-11 | PASS |
| Force 2 (x) | 4.726618580000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.509016306000000e-11 | PASS |
| Force 2 (y) | 4.728534530000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.508334413000000e-11 | PASS |
| Force 2 (z) | -6.005843250000000e-12 | -3.991394055000000e-11 | 1.260000000000000e-10 | 3.390809730000000e-11 | PASS |
| Force 3 (x) | 1.145809620000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.821715870000000e-04 | PASS |
| Force 3 (y) | 1.145809620000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.821715870000000e-04 | PASS |
| Force 3 (z) | -1.145809910000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 2.821717730000000e-04 | PASS |
| Force 4 (x) | -1.145809710000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.821715890000000e-04 | PASS |
| Force 4 (y) | -1.145809710000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.821715890000000e-04 | PASS |
| Force 4 (z) | 1.145810030000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -2.821718130000000e-04 | PASS |