Input 01-nio.01-U5-gs.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.657342348200000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | 5.030000011174707e-06 | FAIL |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827684565000000e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | -2.790000010577387e-06 | PASS |
| Exchange energy | -3.092040185000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | 2.899999955729982e-07 | PASS |
| Correlation energy | -2.029059190000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832155856600000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | 5.690000023150787e-06 | PASS |
| Eigenvalues sum | -3.165071908000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | 1.319999999083166e-06 | PASS |
| Kinetic energy | 1.590366650800000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | -3.029999987802512e-06 | FAIL |
| Hubbard energy | 1.288599600000000e-01 | 1.288599800000000e-01 | 6.439999999999999e-08 | -2.000000001722846e-08 | PASS |
| Total Magnetic Moment | -1.000000000000000e-06 | -1.000000000000000e-06 | 1.100000000000000e-06 | 2.117582368135751e-22 | PASS |
| Local Magnetic Moment (Ni1) | 1.793990000000000e+00 | 1.793989000000000e+00 | 8.970000000000001e-06 | 9.999999999177334e-07 | PASS |
| Local Magnetic Moment (Ni2) | -1.793990000000000e+00 | -1.793990000000000e+00 | 8.970000000000001e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | 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 | -2.586286000000000e+00 | -2.586286000000000e+00 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.499388000000000e+00 | -2.499388000000000e+00 | 1.250000000000000e-05 | -4.440892098500626e-16 | PASS |
| Eigenvalue 16 | -5.339540000000000e-01 | -5.339540000000000e-01 | 2.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -1.870840000000000e-01 | -1.870840000000000e-01 | 9.350000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 down 3d4 | 9.527918600000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | 1.700000000770530e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.462563700000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | 3.899999999612547e-07 | PASS |
| Force 1 (x) | -2.131760630000000e-12 | -7.478179150000001e-13 | 7.210000000000000e-12 | -1.383942715000000e-12 | PASS |
| Force 1 (y) | -2.143552550000000e-12 | -7.414391550000001e-13 | 7.220000000000000e-12 | -1.402113395000000e-12 | PASS |
| Force 1 (z) | 7.510822640000000e-12 | 8.537045499999999e-12 | 1.970000000000000e-11 | -1.026222859999999e-12 | PASS |
| Force 2 (x) | -2.136821950000000e-12 | -7.154043949999999e-13 | 7.230000000000000e-12 | -1.421417555000000e-12 | PASS |
| Force 2 (y) | -2.127806500000000e-12 | -7.264058300000000e-13 | 7.200000000000000e-12 | -1.401400670000000e-12 | PASS |
| Force 2 (z) | 7.522584880000000e-12 | 8.506197359999998e-12 | 1.960000000000000e-11 | -9.836124799999981e-13 | PASS |
| Force 3 (x) | -3.125617170000000e-08 | -2.067090960000000e-08 | 8.790000000000000e-08 | -1.058526210000000e-08 | PASS |
| Force 3 (y) | -3.125617190000000e-08 | -2.067091120000000e-08 | 8.790000000000000e-08 | -1.058526070000000e-08 | PASS |
| Force 3 (z) | 2.997705170000000e-08 | 1.956765550000000e-08 | 8.720000000000000e-08 | 1.040939620000000e-08 | PASS |
| Force 4 (x) | 3.126044030000000e-08 | 2.067340070000000e-08 | 8.790000000000000e-08 | 1.058703960000000e-08 | PASS |
| Force 4 (y) | 3.126044320000000e-08 | 2.067339620000000e-08 | 8.790000000000000e-08 | 1.058704700000000e-08 | PASS |
| Force 4 (z) | -2.999208510000000e-08 | -1.957560180000000e-08 | 8.720000000000000e-08 | -1.041648330000000e-08 | PASS |