Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-serial-debug: [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 | -9.549912650000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.011810000003834e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622313350000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.536349999999967e-03 | PASS |
| Hartree energy | 1.636250342000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.871499999985815e-04 | PASS |
| Exchange energy | -1.640882108000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.502300000001185e-03 | PASS |
| Correlation energy | -1.854237960000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.438779999999751e-03 | PASS |
| Kinetic energy | 1.007493421400000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.375251999999705e-02 | PASS |
| External energy | -1.045742514700000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.864637000001323e-02 | PASS |
| Hubbard energy | 1.826943200000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.459999999999575e-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 | 1.418790000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.079000000000000e-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) | 2.895564000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.724000000000174e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895563000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.731000000000265e-03 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 6.900000000000000e-05 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 6.900000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427102000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.459299999999988e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331989600000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.350700000000039e-04 | PASS |
| Force 1 (x) | 1.172401260000000e-12 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.864045364000000e-11 | PASS |
| Force 1 (y) | 1.169660810000000e-12 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.864638509000000e-11 | PASS |
| Force 1 (z) | 4.870119580000000e-12 | -3.991075180000000e-11 | 1.260000000000000e-10 | 4.478087138000001e-11 | PASS |
| Force 2 (x) | 1.173901430000000e-12 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.864288021000000e-11 | PASS |
| Force 2 (y) | 1.171462100000000e-12 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.864041656000000e-11 | PASS |
| Force 2 (z) | 4.896280640000000e-12 | -3.991394055000000e-11 | 1.260000000000000e-10 | 4.481022119000000e-11 | PASS |
| Force 3 (x) | -2.835267000000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.251052190000000e-04 | PASS |
| Force 3 (y) | -2.835267000000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.251052190000000e-04 | PASS |
| Force 3 (z) | 2.835267300000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 4.251054370000000e-04 | PASS |
| Force 4 (x) | 2.835266760000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.251052276000000e-04 | PASS |
| Force 4 (y) | 2.835266760000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.251052276000000e-04 | PASS |
| Force 4 (z) | -2.835268280000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -4.251054988000000e-04 | PASS |