Input 01-nio.01-U5-gs.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_cmake: [foss2022a-serial, foss-full]
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 | -2.657342378500000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | 1.999999994950485e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827684856000000e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | 1.199999957179898e-07 | PASS |
| Exchange energy | -3.092040185000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | 2.899999955729982e-07 | PASS |
| Correlation energy | -2.029059210000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -2.832155903300000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | 1.020000013340905e-06 | PASS |
| Eigenvalues sum | -3.165071879000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | 1.609999998208878e-06 | PASS |
| Kinetic energy | 1.590366668700000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | -1.239999988911222e-06 | PASS |
| 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) | 1.793988000000000e+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 | 9.527915900000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | -9.999999994736442e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.462557400000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | -2.399999999846969e-07 | PASS |
| Force 1 (x) | 2.478757900000000e-12 | -7.478179150000001e-13 | 7.210000000000000e-12 | 3.226575815000000e-12 | PASS |
| Force 1 (y) | 2.482711860000000e-12 | -7.414391550000001e-13 | 7.220000000000000e-12 | 3.224151015000000e-12 | PASS |
| Force 1 (z) | 3.151816270000000e-12 | 8.537045499999999e-12 | 1.970000000000000e-11 | -5.385229230000000e-12 | PASS |
| Force 2 (x) | 2.469935680000000e-12 | -7.154043949999999e-13 | 7.230000000000000e-12 | 3.185340075000000e-12 | PASS |
| Force 2 (y) | 2.483542630000000e-12 | -7.264058300000000e-13 | 7.200000000000000e-12 | 3.209948460000000e-12 | PASS |
| Force 2 (z) | 3.096144330000000e-12 | 8.506197359999998e-12 | 1.960000000000000e-11 | -5.410053029999998e-12 | PASS |
| Force 3 (x) | -4.947705930000000e-09 | -2.067090960000000e-08 | 8.790000000000000e-08 | 1.572320367000000e-08 | PASS |
| Force 3 (y) | -4.947716160000000e-09 | -2.067091120000000e-08 | 8.790000000000000e-08 | 1.572319504000000e-08 | PASS |
| Force 3 (z) | 4.010991240000000e-09 | 1.956765550000000e-08 | 8.720000000000000e-08 | -1.555666426000000e-08 | PASS |
| Force 4 (x) | 4.942757230000000e-09 | 2.067340070000000e-08 | 8.790000000000000e-08 | -1.573064347000000e-08 | PASS |
| Force 4 (y) | 4.942749900000000e-09 | 2.067339620000000e-08 | 8.790000000000000e-08 | -1.573064630000000e-08 | PASS |
| Force 4 (z) | -4.017239200000000e-09 | -1.957560180000000e-08 | 8.720000000000000e-08 | 1.555836260000000e-08 | PASS |