Input 01-nio.01-U5-gs.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_omp_autotools: [foss2023a-serial]
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 | -2.657342389500000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | 8.999999749903509e-07 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827684871000000e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | 2.699999868127634e-07 | PASS |
| Exchange energy | -3.092040194000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | 1.999999952317921e-07 | PASS |
| Correlation energy | -2.029059200000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.832155909700000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | 3.800000172304863e-07 | PASS |
| Eigenvalues sum | -3.165071983000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | 5.699999974240200e-07 | PASS |
| Kinetic energy | 1.590366674400000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | -6.699999914872024e-07 | PASS |
| Hubbard energy | 1.288599700000000e-01 | 1.288599800000000e-01 | 6.439999999999999e-08 | -1.000000002249202e-08 | PASS |
| Total Magnetic Moment | -1.000000000000000e-06 | -1.000000000000000e-06 | 1.100000000000000e-06 | 2.117582368135751e-22 | PASS |
| Local Magnetic Moment (Ni1) | 1.793988000000000e+00 | 1.793989000000000e+00 | 8.970000000000001e-06 | -1.000000000139778e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.793988000000000e+00 | -1.793990000000000e+00 | 8.970000000000001e-06 | 2.000000000057511e-06 | 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 | 9.527915800000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | -1.099999999976120e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.462556700000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | -3.100000000033631e-07 | PASS |
| Force 1 (x) | -1.799401620000000e-12 | -7.478179150000001e-13 | 7.210000000000000e-12 | -1.051583705000000e-12 | PASS |
| Force 1 (y) | -1.799874860000000e-12 | -7.414391550000001e-13 | 7.220000000000000e-12 | -1.058435705000000e-12 | PASS |
| Force 1 (z) | 7.949883130000000e-12 | 8.537045499999999e-12 | 1.970000000000000e-11 | -5.871623699999992e-13 | PASS |
| Force 2 (x) | -1.821658430000000e-12 | -7.154043949999999e-13 | 7.230000000000000e-12 | -1.106254035000000e-12 | PASS |
| Force 2 (y) | -1.813008530000000e-12 | -7.264058300000000e-13 | 7.200000000000000e-12 | -1.086602700000000e-12 | PASS |
| Force 2 (z) | 7.940083360000000e-12 | 8.506197359999998e-12 | 1.960000000000000e-11 | -5.661139999999986e-13 | PASS |
| Force 3 (x) | -1.058776380000000e-08 | -2.067090960000000e-08 | 8.790000000000000e-08 | 1.008314580000000e-08 | PASS |
| Force 3 (y) | -1.058776700000000e-08 | -2.067091120000000e-08 | 8.790000000000000e-08 | 1.008314420000000e-08 | PASS |
| Force 3 (z) | 9.393146000000000e-09 | 1.956765550000000e-08 | 8.720000000000000e-08 | -1.017450950000000e-08 | PASS |
| Force 4 (x) | 1.059138490000000e-08 | 2.067340070000000e-08 | 8.790000000000000e-08 | -1.008201580000000e-08 | PASS |
| Force 4 (y) | 1.059137990000000e-08 | 2.067339620000000e-08 | 8.790000000000000e-08 | -1.008201630000000e-08 | PASS |
| Force 4 (z) | -9.409035970000000e-09 | -1.957560180000000e-08 | 8.720000000000000e-08 | 1.016656583000000e-08 | PASS |