Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
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 | -9.549912488000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -3.010189999997692e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622314370000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.535330000000393e-03 | PASS |
| Hartree energy | 1.636250142000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.851500000000783e-04 | PASS |
| Exchange energy | -1.640882282000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.504040000003044e-03 | PASS |
| Correlation energy | -1.854237600000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.439139999999783e-03 | PASS |
| Kinetic energy | 1.007493337400000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.376091999999574e-02 | PASS |
| External energy | -1.045742406400000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.865720000000692e-02 | PASS |
| Hubbard energy | 1.826944200000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.449999999999287e-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) | -2.895567000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.734999999999935e-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 | -3.426921000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.441200000000009e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331917600000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.422700000000444e-04 | PASS |
| Force 1 (x) | 9.208657940000001e-14 | 1.981285490000000e-11 | 2.620000000000000e-11 | -1.972076832060000e-11 | PASS |
| Force 1 (y) | 9.228408700000000e-14 | 1.981604590000000e-11 | 2.620000000000000e-11 | -1.972376181300000e-11 | PASS |
| Force 1 (z) | 3.464635090000000e-12 | -3.991075180000000e-11 | 1.260000000000000e-10 | 4.337538689000000e-11 | PASS |
| Force 2 (x) | 9.619493430000000e-14 | 1.981678164000000e-11 | 2.620000000000000e-11 | -1.972058670570000e-11 | PASS |
| Force 2 (y) | 9.549851960000000e-14 | 1.981187866000000e-11 | 2.620000000000000e-11 | -1.971638014040000e-11 | PASS |
| Force 2 (z) | 3.463387010000000e-12 | -3.991394055000000e-11 | 1.260000000000000e-10 | 4.337732756000000e-11 | PASS |
| Force 3 (x) | 8.666969530000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.100828537000001e-04 | PASS |
| Force 3 (y) | 8.666969530000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -3.100828537000001e-04 | PASS |
| Force 3 (z) | -8.666971720000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 3.100830468000000e-04 | PASS |
| Force 4 (x) | -8.666969550000001e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.100828645000000e-04 | PASS |
| Force 4 (y) | -8.666969550000001e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 3.100828645000000e-04 | PASS |
| Force 4 (z) | 8.666971030000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -3.100831057000000e-04 | PASS |