Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_omp_autotools: [foss2023a-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 | -9.549911350000001e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.998810000008234e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622319800000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.529900000000087e-03 | PASS |
| Hartree energy | 1.636250268000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.864099999977498e-04 | PASS |
| Exchange energy | -1.640878871000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.469930000001625e-03 | PASS |
| Correlation energy | -1.854242900000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.433839999999797e-03 | PASS |
| Kinetic energy | 1.007493821400000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.371251999999856e-02 | PASS |
| External energy | -1.045743072100000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.859063000000560e-02 | PASS |
| Hubbard energy | 1.826942400000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.467999999998139e-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 | 4.163900000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.215000000000002e-03 | PASS |
| Eigenvalue 16 | 1.418700000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.069999999999991e-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) | -2.895543000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.711000000000134e-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 | -3.426950000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.444100000000009e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.332174200000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.166100000000060e-04 | PASS |
| Force 1 (x) | 1.847888400000000e-11 | 4.951888860000000e-12 | 1.490000000000000e-11 | 1.352699514000000e-11 | PASS |
| Force 1 (y) | 1.848145570000000e-11 | 4.953270400000000e-12 | 1.490000000000000e-11 | 1.352818530000000e-11 | PASS |
| Force 1 (z) | -9.046751630000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -1.027005749000000e-10 | PASS |
| Force 2 (x) | 1.848154560000000e-11 | 4.967916680000000e-12 | 1.490000000000000e-11 | 1.351362892000000e-11 | PASS |
| Force 2 (y) | 1.848441910000000e-11 | 4.962863560000000e-12 | 1.490000000000000e-11 | 1.352155554000000e-11 | PASS |
| Force 2 (z) | -9.046178590000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -1.026941397000000e-10 | PASS |
| Force 3 (x) | -2.377279610000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.205253451000001e-04 | PASS |
| Force 3 (y) | -2.377279610000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.205253451000001e-04 | PASS |
| Force 3 (z) | 2.377287810000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 4.205256421000000e-04 | PASS |
| Force 4 (x) | 2.377275910000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.205253191000000e-04 | PASS |
| Force 4 (y) | 2.377275910000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.205253191000000e-04 | PASS |
| Force 4 (z) | -2.377269710000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -4.205255131000000e-04 | PASS |