Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_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 | -9.549912302000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.008330000000115e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622313970000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.535730000000182e-03 | PASS |
| Hartree energy | 1.636250043000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.841599999998778e-04 | PASS |
| Exchange energy | -1.640882223000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.503450000000413e-03 | PASS |
| Correlation energy | -1.854237650000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.439089999999865e-03 | PASS |
| Kinetic energy | 1.007493317900000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.376286999999365e-02 | PASS |
| External energy | -1.045742382300000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865961000000027e-02 | PASS |
| Hubbard energy | 1.826944100000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.450999999998761e-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 | 4.163200000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.222000000000002e-03 | PASS |
| Eigenvalue 16 | 1.418820000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.082000000000003e-03 | PASS |
| Eigenvalue 17 | 1.952630000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.990000000000052e-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) | 2.895566000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.726000000000454e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895564000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.731999999999960e-03 | PASS |
| Local Magnetic Moment (O1) | -1.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -1.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | -1.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -1.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.426952000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.444299999999973e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331974300000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.366000000000312e-04 | PASS |
| Force 1 (x) | 1.563933840000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | -3.387955020000000e-12 | PASS |
| Force 1 (y) | 1.565909540000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | -3.387360860000000e-12 | PASS |
| Force 1 (z) | -1.216909600000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -2.440215460000000e-11 | PASS |
| Force 2 (x) | 1.564001470000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | -3.403915210000000e-12 | PASS |
| Force 2 (y) | 1.568199950000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | -3.394663610000000e-12 | PASS |
| Force 2 (z) | -1.215977220000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -2.439212600000000e-11 | PASS |
| Force 3 (x) | -3.741389570000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.341664447000000e-04 | PASS |
| Force 3 (y) | -3.741389570000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.341664447000000e-04 | PASS |
| Force 3 (z) | 3.741391610000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 4.341666801000000e-04 | PASS |
| Force 4 (x) | 3.741389260000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.341664526000000e-04 | PASS |
| Force 4 (y) | 3.741389260000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.341664526000000e-04 | PASS |
| Force 4 (z) | -3.741389170000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -4.341667077000000e-04 | PASS |