Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_intel_omp_autotools: [intel2022a-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 | -9.549910065000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.985960000003729e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622323340000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.526360000000285e-03 | PASS |
| Hartree energy | 1.636250276000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.864900000008163e-04 | PASS |
| Exchange energy | -1.640878818000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.469400000000405e-03 | PASS |
| Correlation energy | -1.854242930000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.433809999999758e-03 | PASS |
| Kinetic energy | 1.007493811600000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.371349999999438e-02 | PASS |
| External energy | -1.045743064200000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.859142000000702e-02 | PASS |
| Hubbard energy | 1.826944400000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.447999999997564e-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 | 4.163800000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.216000000000003e-03 | PASS |
| Eigenvalue 16 | 1.418750000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.074999999999996e-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) | 2.895545000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.705000000000183e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895534000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.702000000000208e-03 | PASS |
| Local Magnetic Moment (O1) | -5.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -5.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | -5.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -5.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427502000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.499300000000028e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331223900000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 3.116400000000019e-04 | PASS |
| Force 1 (x) | 6.396711100000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | 1.444822240000000e-12 | PASS |
| Force 1 (y) | 6.389588350000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | 1.436317950000000e-12 | PASS |
| Force 1 (z) | -3.881896310000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -5.105202170000000e-11 | PASS |
| Force 2 (x) | 6.392180210000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | 1.424263530000000e-12 | PASS |
| Force 2 (y) | 6.391704770000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | 1.428841210000000e-12 | PASS |
| Force 2 (z) | -3.883148330000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -5.106383710000000e-11 | PASS |
| Force 3 (x) | 1.121971120000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.845554370000000e-04 | PASS |
| Force 3 (y) | 1.121971120000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.845554370000000e-04 | PASS |
| Force 3 (z) | -1.121970460000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 2.845557180000000e-04 | PASS |
| Force 4 (x) | -1.121971250000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.845554350000000e-04 | PASS |
| Force 4 (y) | -1.121971250000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.845554350000000e-04 | PASS |
| Force 4 (z) | 1.121971240000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -2.845556920000000e-04 | PASS |