Input 01-nio.01-U5-gs.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -2.657342423600000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | -2.510000001620938e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827685033000000e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | 1.889999992954472e-06 | PASS |
| Exchange energy | -3.092040232000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | -1.800000042351257e-07 | PASS |
| Correlation energy | -2.029059200000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.832155945100000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | -3.160000005664187e-06 | PASS |
| Eigenvalues sum | -3.165072162000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | -1.220000001467270e-06 | PASS |
| Kinetic energy | 1.590366697200000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | 1.609999998208878e-06 | 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) | 1.793989000000000e+00 | 1.793989000000000e+00 | 8.970000000000001e-06 | 0.000000000000000e+00 | 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 | 9.527916200000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | -7.000000001866624e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.462560900000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | 1.099999999976120e-07 | PASS |
| Force 1 (x) | -2.022253560000000e-13 | -7.478179150000001e-13 | 7.210000000000000e-12 | 5.455925590000001e-13 | PASS |
| Force 1 (y) | -2.053314460000000e-13 | -7.414391550000001e-13 | 7.220000000000000e-12 | 5.361077090000000e-13 | PASS |
| Force 1 (z) | 7.898961700000000e-13 | 8.537045499999999e-12 | 1.970000000000000e-11 | -7.747149329999999e-12 | PASS |
| Force 2 (x) | -2.172010200000000e-13 | -7.154043949999999e-13 | 7.230000000000000e-12 | 4.982033750000000e-13 | PASS |
| Force 2 (y) | -2.082255810000000e-13 | -7.264058300000000e-13 | 7.200000000000000e-12 | 5.181802490000000e-13 | PASS |
| Force 2 (z) | 8.740340290000000e-13 | 8.506197359999998e-12 | 1.960000000000000e-11 | -7.632163330999998e-12 | PASS |
| Force 3 (x) | -7.300196960000000e-08 | -2.067090960000000e-08 | 8.790000000000000e-08 | -5.233106000000000e-08 | PASS |
| Force 3 (y) | -7.300197200000000e-08 | -2.067091120000000e-08 | 8.790000000000000e-08 | -5.233106080000000e-08 | PASS |
| Force 3 (z) | 7.215743510000000e-08 | 1.956765550000000e-08 | 8.720000000000000e-08 | 5.258977960000000e-08 | PASS |
| Force 4 (x) | 7.300238910000000e-08 | 2.067340070000000e-08 | 8.790000000000000e-08 | 5.232898839999999e-08 | PASS |
| Force 4 (y) | 7.300238550000000e-08 | 2.067339620000000e-08 | 8.790000000000000e-08 | 5.232898930000000e-08 | PASS |
| Force 4 (z) | -7.215909900000001e-08 | -1.957560180000000e-08 | 8.720000000000000e-08 | -5.258349720000001e-08 | PASS |