Input 07-noncollinear.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_omp_autotools: [intel2022a-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 | -9.549910018000000e+01 | -9.549611469000000e+01 | 3.320000000000000e-03 | -2.985490000000368e-03 | PASS |
| Ion-ion energy | -8.995635274999999e+01 | -8.995635274999999e+01 | 9.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.622323390000000e+00 | 3.626849700000000e+00 | 5.000000000000000e-03 | -4.526310000000144e-03 | PASS |
| Hartree energy | 1.636250347000000e+01 | 1.636231627000000e+01 | 2.630000000000000e-04 | 1.871999999991658e-04 | PASS |
| Exchange energy | -1.640878626000000e+01 | -1.639931878000000e+01 | 1.050000000000000e-02 | -9.467480000001416e-03 | PASS |
| Correlation energy | -1.854243250000000e+00 | -1.855676740000000e+00 | 1.580000000000000e-03 | 1.433489999999926e-03 | PASS |
| Kinetic energy | 1.007493865800000e+02 | 1.007630946600000e+02 | 1.510000000000000e-02 | -1.370807999998647e-02 | PASS |
| External energy | -1.045743133500000e+02 | -1.045928978400000e+02 | 2.050000000000000e-02 | 1.858449000000917e-02 | PASS |
| Hubbard energy | 1.826944100000000e-01 | 1.827289200000000e-01 | 3.830000000000000e-05 | -3.450999999998761e-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 | 4.163800000000000e-02 | 4.385400000000000e-02 | 2.450000000000000e-03 | -2.216000000000003e-03 | PASS |
| Eigenvalue 16 | 1.418750000000000e-01 | 1.368000000000000e-01 | 5.590000000000000e-03 | 5.074999999999996e-03 | PASS |
| Eigenvalue 17 | 1.952610000000000e-01 | 1.945640000000000e-01 | 7.690000000000000e-04 | 6.970000000000032e-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) | 2.895543000000000e+00 | 2.888840000000000e+00 | 7.410000000000000e-03 | 6.703000000000348e-03 | PASS |
| Local Magnetic Moment (Ni2) | -2.895533000000000e+00 | -2.888832000000000e+00 | 7.410000000000000e-03 | -6.701000000000068e-03 | PASS |
| Local Magnetic Moment (O1) | -5.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -5.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | -5.000000000000000e-06 | 0.000000000000000e+00 | 6.900000000000000e-05 | -5.000000000000000e-06 | PASS |
| Occupation Ni2 up-down 3d4 | -3.427565000000000e-02 | -3.352509000000000e-02 | 9.250000000000000e-04 | -7.505599999999973e-04 | PASS |
| Occupation Ni2 up-down 3d5 | -4.331212100000000e-01 | -4.334340300000000e-01 | 4.250000000000000e-04 | 3.128200000000469e-04 | PASS |
| Force 1 (x) | 5.924660340000000e-12 | 4.951888860000000e-12 | 1.490000000000000e-11 | 9.727714799999996e-13 | PASS |
| Force 1 (y) | 5.926523670000000e-12 | 4.953270400000000e-12 | 1.490000000000000e-11 | 9.732532700000001e-13 | PASS |
| Force 1 (z) | -4.154120470000000e-11 | 1.223305860000000e-11 | 1.130000000000000e-10 | -5.377426330000000e-11 | PASS |
| Force 2 (x) | 5.926462600000000e-12 | 4.967916680000000e-12 | 1.490000000000000e-11 | 9.585459200000000e-13 | PASS |
| Force 2 (y) | 5.927044870000000e-12 | 4.962863560000000e-12 | 1.490000000000000e-11 | 9.641813100000005e-13 | PASS |
| Force 2 (z) | -4.153056170000000e-11 | 1.223235380000000e-11 | 1.130000000000000e-10 | -5.376291550000000e-11 | PASS |
| Force 3 (x) | 1.148693440000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.818832050000000e-04 | PASS |
| Force 3 (y) | 1.148693440000000e-04 | 3.967525490000000e-04 | 5.530000000000000e-04 | -2.818832050000000e-04 | PASS |
| Force 3 (z) | -1.148692900000000e-04 | -3.967527640000000e-04 | 5.530000000000000e-04 | 2.818834740000000e-04 | PASS |
| Force 4 (x) | -1.148693550000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.818832050000000e-04 | PASS |
| Force 4 (y) | -1.148693550000000e-04 | -3.967525600000000e-04 | 5.530000000000000e-04 | 2.818832050000000e-04 | PASS |
| Force 4 (z) | 1.148693730000000e-04 | 3.967528160000000e-04 | 5.530000000000000e-04 | -2.818834430000000e-04 | PASS |