Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_omp_autotools: [intel2023a-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 | -9.549912104000001e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.006350000006819e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622316530000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.533170000000197e-03 | PASS |
| Hartree energy | 1.636250134000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.850700000005645e-04 | PASS |
| Exchange energy | -1.640881880000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.500020000000831e-03 | PASS |
| Correlation energy | -1.854238200000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.438539999999877e-03 | PASS |
| Kinetic energy | 1.007493383800000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375627999999551e-02 | PASS |
| External energy | -1.045742471400000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865070000000912e-02 | PASS |
| Hubbard energy | 1.826944300000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.448999999999813e-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 | 4.163000000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.224000000000004e-03 | PASS |
| Eigenvalue 16 | 1.418800000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.080000000000001e-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) | 2.895563000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.723000000000479e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895560000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.728000000000289e-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 | -3.427017000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.450800000000021e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331514100000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.826200000000112e-04 | PASS |
| Force 1 (x) | 9.231428310000001e-13 | 4.951888860000000e-12 | 1.490000000000000e-11 | -4.028746029000000e-12 | PASS |
| Force 1 (y) | 9.154157340000000e-13 | 4.953270400000000e-12 | 1.490000000000000e-11 | -4.037854666000000e-12 | PASS |
| Force 1 (z) | -5.586207540000000e-12 | 1.223305860000000e-11 | 1.130000000000000e-10 | -1.781926614000000e-11 | PASS |
| Force 2 (x) | 9.150132750000000e-13 | 4.967916680000000e-12 | 1.490000000000000e-11 | -4.052903405000000e-12 | PASS |
| Force 2 (y) | 9.184822919999999e-13 | 4.962863560000000e-12 | 1.490000000000000e-11 | -4.044381268000000e-12 | PASS |
| Force 2 (z) | -5.581135040000000e-12 | 1.223235380000000e-11 | 1.130000000000000e-10 | -1.781348884000000e-11 | PASS |
| Force 3 (x) | 6.241543150000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.343371175000001e-04 | PASS |
| Force 3 (y) | 6.241543150000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.343371175000001e-04 | PASS |
| Force 3 (z) | -6.241541240000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.343373516000000e-04 | PASS |
| Force 4 (x) | -6.241543340000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.343371266000000e-04 | PASS |
| Force 4 (y) | -6.241543340000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.343371266000000e-04 | PASS |
| Force 4 (z) | 6.241542360000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.343373924000000e-04 | PASS |