Input 01-nio.01-U5-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_autotools: [intel2023a-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 | -2.657342379800000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | 1.870000005510519e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827684747000001e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | -9.700000020984589e-07 | PASS |
| Exchange energy | -3.092040169000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | 4.499999981533165e-07 | PASS |
| Correlation energy | -2.029059210000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -2.832155882900000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | 3.059999983179296e-06 | PASS |
| Eigenvalues sum | -3.165072010000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | 2.999999964004019e-07 | PASS |
| Kinetic energy | 1.590366657400000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | -2.370000004248141e-06 | PASS |
| Hubbard energy | 1.288599900000000e-01 | 1.288599800000000e-01 | 6.439999999999999e-08 | 9.999999994736442e-09 | 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 | 9.527916300000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | -5.999999996841865e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.462557200000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | -2.599999999741698e-07 | PASS |
| Force 1 (x) | -8.580329480000000e-13 | -7.478179150000001e-13 | 7.210000000000000e-12 | -1.102150329999999e-13 | PASS |
| Force 1 (y) | -8.690870530000000e-13 | -7.414391550000001e-13 | 7.220000000000000e-12 | -1.276478979999999e-13 | PASS |
| Force 1 (z) | 4.312447040000000e-13 | 8.537045499999999e-12 | 1.970000000000000e-11 | -8.105800795999999e-12 | PASS |
| Force 2 (x) | -8.714105320000000e-13 | -7.154043949999999e-13 | 7.230000000000000e-12 | -1.560061370000001e-13 | PASS |
| Force 2 (y) | -8.280135810000000e-13 | -7.264058300000000e-13 | 7.200000000000000e-12 | -1.016077510000000e-13 | PASS |
| Force 2 (z) | 4.460316960000000e-13 | 8.506197359999998e-12 | 1.960000000000000e-11 | -8.060165663999999e-12 | PASS |
| Force 3 (x) | 8.748310970000000e-09 | -2.067090960000000e-08 | 8.790000000000000e-08 | 2.941922057000000e-08 | PASS |
| Force 3 (y) | 8.748295360000000e-09 | -2.067091120000000e-08 | 8.790000000000000e-08 | 2.941920656000000e-08 | PASS |
| Force 3 (z) | -9.651250000000000e-09 | 1.956765550000000e-08 | 8.720000000000000e-08 | -2.921890550000000e-08 | PASS |
| Force 4 (x) | -8.746581530000001e-09 | 2.067340070000000e-08 | 8.790000000000000e-08 | -2.941998223000000e-08 | PASS |
| Force 4 (y) | -8.746598260000000e-09 | 2.067339620000000e-08 | 8.790000000000000e-08 | -2.941999446000000e-08 | PASS |
| Force 4 (z) | 9.650372720000000e-09 | -1.957560180000000e-08 | 8.720000000000000e-08 | 2.922597452000000e-08 | PASS |