Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_cuda_autotools: [foss2022a-cuda-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 | -9.549911034000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.995650000002570e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622323600000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.526100000000088e-03 | PASS |
| Hartree energy | 1.636250422000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.879500000008250e-04 | PASS |
| Exchange energy | -1.640880089000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.482110000000432e-03 | PASS |
| Correlation energy | -1.854241070000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.435669999999778e-03 | PASS |
| Kinetic energy | 1.007493701600000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.372449999999503e-02 | PASS |
| External energy | -1.045742901300000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.860771000001193e-02 | PASS |
| Hubbard energy | 1.826945100000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.440999999998473e-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 | -3.201220000000000e-01 | -3.204360000000000e-01 | 3.470000000000000e-04 | 3.139999999999810e-04 | PASS |
| Eigenvalue 8 | 4.164000000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.214000000000001e-03 | PASS |
| Eigenvalue 16 | 1.418840000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.084000000000005e-03 | PASS |
| Eigenvalue 17 | 1.952620000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.980000000000042e-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) | 2.895535000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.695000000000562e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895562000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.730000000000125e-03 | PASS |
| Local Magnetic Moment (O1) | 1.100000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 1.100000000000000e-05 | PASS |
| Local Magnetic Moment (O2) | 1.100000000000000e-05 | 0.000000000000000e+00 | 6.900000000000000e-05 | 1.100000000000000e-05 | PASS |
| Occupation Ni2 up-down 3d4 | -3.426930000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.442100000000021e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331932500000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.407800000000515e-04 | PASS |
| Force 1 (x) | 6.926797610000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | 1.974908750000000e-12 | PASS |
| Force 1 (y) | 6.928805830000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | 1.975535430000000e-12 | PASS |
| Force 1 (z) | -2.301742250000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -3.525048110000000e-11 | PASS |
| Force 2 (x) | 6.930201000000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | 1.962284320000000e-12 | PASS |
| Force 2 (y) | 6.925446890000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | 1.962583330000000e-12 | PASS |
| Force 2 (z) | -2.301186980000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -3.524422360000000e-11 | PASS |
| Force 3 (x) | 3.894463670000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -7.306182000000033e-06 | PASS |
| Force 3 (y) | 3.894463670000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -7.306182000000033e-06 | PASS |
| Force 3 (z) | -3.894465770000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 7.306186999999958e-06 | PASS |
| Force 4 (x) | -3.894463810000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 7.306178999999990e-06 | PASS |
| Force 4 (y) | -3.894463810000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 7.306178999999990e-06 | PASS |
| Force 4 (z) | 3.894466230000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -7.306192999999989e-06 | PASS |