Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_omp_autotools: [foss2023a-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 | -9.549910576000001e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.991070000007312e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622328570000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.521130000000095e-03 | PASS |
| Hartree energy | 1.636249924000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.829699999973400e-04 | PASS |
| Exchange energy | -1.640880307000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.484290000003170e-03 | PASS |
| Correlation energy | -1.854240500000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.436239999999867e-03 | PASS |
| Kinetic energy | 1.007493515900000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.374306999998964e-02 | PASS |
| External energy | -1.045742665100000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.863133000000516e-02 | PASS |
| Hubbard energy | 1.826947400000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.417999999999477e-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 | 4.163400000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.220000000000007e-03 | PASS |
| Eigenvalue 16 | 1.418760000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.075999999999997e-03 | PASS |
| Eigenvalue 17 | 1.952620000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.980000000000042e-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) | 2.895552000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.712000000000273e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895550000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.718000000000224e-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 | -3.427254000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.474499999999967e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.332128900000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 2.211400000000086e-04 | PASS |
| Force 1 (x) | 5.032346890000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | 8.045802999999975e-14 | PASS |
| Force 1 (y) | 5.032003390000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | 7.873299000000044e-14 | PASS |
| Force 1 (z) | -1.837757410000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -3.061063270000000e-11 | PASS |
| Force 2 (x) | 5.035969350000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | 6.805266999999998e-14 | PASS |
| Force 2 (y) | 5.039126030000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | 7.626246999999989e-14 | PASS |
| Force 2 (z) | -1.837264490000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -3.060499870000000e-11 | PASS |
| Force 3 (x) | -1.970611080000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.164586598000000e-04 | PASS |
| Force 3 (y) | -1.970611080000000e-05 | 3.967525490000000e-04 | 5.530000000000000e-04 | -4.164586598000000e-04 | PASS |
| Force 3 (z) | 1.970613980000000e-05 | -3.967527640000000e-04 | 5.530000000000000e-04 | 4.164589038000000e-04 | PASS |
| Force 4 (x) | 1.970610070000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.164586607000000e-04 | PASS |
| Force 4 (y) | 1.970610070000000e-05 | -3.967525600000000e-04 | 5.530000000000000e-04 | 4.164586607000000e-04 | PASS |
| Force 4 (z) | -1.970610300000000e-05 | 3.967528160000000e-04 | 5.530000000000000e-04 | -4.164589190000000e-04 | PASS |