Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_ppc_autotools: [foss2022a-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 | -9.549911702000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.002330000001052e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622315960000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.533740000000286e-03 | PASS |
| Hartree energy | 1.636249981000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.835399999983167e-04 | PASS |
| Exchange energy | -1.640881525000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.496470000001977e-03 | PASS |
| Correlation energy | -1.854238670000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.438069999999847e-03 | PASS |
| Kinetic energy | 1.007493379300000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375672999999722e-02 | PASS |
| External energy | -1.045742471300000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865071000000285e-02 | PASS |
| Hubbard energy | 1.826943900000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.452999999997708e-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 | 4.163100000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.223000000000003e-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) | 2.895562000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.722000000000339e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895556000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.724000000000174e-03 | PASS |
| Local Magnetic Moment (O1) | -2.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -2.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | -2.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -2.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427181000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.467199999999993e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331407900000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.932400000000279e-04 | PASS |
| Force 1 (x) | 9.693637569999999e-13 | 4.951888860000000e-12 | 1.490000000000000e-11 | -3.982525103000000e-12 | PASS |
| Force 1 (y) | 9.701555900000000e-13 | 4.953270400000000e-12 | 1.490000000000000e-11 | -3.983114810000000e-12 | PASS |
| Force 1 (z) | -6.357065210000000e-12 | 1.223305860000000e-11 | 1.130000000000000e-10 | -1.859012381000000e-11 | PASS |
| Force 2 (x) | 9.684755079999999e-13 | 4.967916680000000e-12 | 1.490000000000000e-11 | -3.999441172000001e-12 | PASS |
| Force 2 (y) | 9.719151320000000e-13 | 4.962863560000000e-12 | 1.490000000000000e-11 | -3.990948427999999e-12 | PASS |
| Force 2 (z) | -6.373821630000000e-12 | 1.223235380000000e-11 | 1.130000000000000e-10 | -1.860617543000000e-11 | PASS |
| Force 3 (x) | 9.319344450000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.035591045000000e-04 | PASS |
| Force 3 (y) | 9.319344450000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.035591045000000e-04 | PASS |
| Force 3 (z) | -9.319339520000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.035593688000000e-04 | PASS |
| Force 4 (x) | -9.319344640000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.035591136000000e-04 | PASS |
| Force 4 (y) | -9.319344640000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.035591136000000e-04 | PASS |
| Force 4 (z) | 9.319340790000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.035594081000000e-04 | PASS |