Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_autotools: [intel2023a-mpi]
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 | -9.549912016000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.005470000005062e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622316780000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.532920000000384e-03 | PASS |
| Hartree energy | 1.636250055000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.842799999991485e-04 | PASS |
| Exchange energy | -1.640882218000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.503400000003381e-03 | PASS |
| Correlation energy | -1.854237670000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.439069999999765e-03 | PASS |
| Kinetic energy | 1.007493320700000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.376258999999891e-02 | PASS |
| External energy | -1.045742384900000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865935000000718e-02 | PASS |
| Hubbard energy | 1.826944600000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.445999999998617e-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 | 4.163200000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.222000000000002e-03 | PASS |
| Eigenvalue 16 | 1.418810000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.081000000000002e-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) | -2.895564000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.731999999999960e-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 | -3.427073000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.456399999999988e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331971900000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.368400000000159e-04 | PASS |
| Force 1 (x) | 2.972470860000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | -1.979418000000000e-12 | PASS |
| Force 1 (y) | 2.973206850000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | -1.980063550000000e-12 | PASS |
| Force 1 (z) | -1.666301500000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -2.889607360000000e-11 | PASS |
| Force 2 (x) | 2.974803100000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | -1.993113580000000e-12 | PASS |
| Force 2 (y) | 2.971133300000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | -1.991730260000000e-12 | PASS |
| Force 2 (z) | -1.668476900000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -2.891712280000000e-11 | PASS |
| Force 3 (x) | -7.425115630000000e-07 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.974950605630000e-04 | PASS |
| Force 3 (y) | -7.425115640000000e-07 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.974950605640000e-04 | PASS |
| Force 3 (z) | 7.425258670000000e-07 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.974952898670000e-04 | PASS |
| Force 4 (x) | 7.425056160000000e-07 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.974950656160000e-04 | PASS |
| Force 4 (y) | 7.425056190000000e-07 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.974950656190000e-04 | PASS |
| Force 4 (z) | -7.424925190000000e-07 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.974953085190000e-04 | PASS |