Input 01-nio.01-U5-gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_mpi_opt_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 | -2.657342359300000e+02 | -2.657342398500000e+02 | 4.460000000000000e-06 | 3.919999983281741e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.827684791000000e+01 | 6.827684844000001e+01 | 3.660000000000000e-06 | -5.300000083252598e-07 | PASS |
| Exchange energy | -3.092040188000000e+01 | -3.092040214000000e+01 | 4.670000000000000e-07 | 2.599999966435007e-07 | PASS |
| Correlation energy | -2.029059200000000e+00 | -2.029059200000000e+00 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.832155893700000e+02 | -2.832155913500000e+02 | 6.090000000000000e-06 | 1.980000035928242e-06 | PASS |
| Eigenvalues sum | -3.165071779000000e+01 | -3.165072040000000e+01 | 2.810000000000000e-06 | 2.609999995684120e-06 | PASS |
| Kinetic energy | 1.590366665900000e+02 | 1.590366681100000e+02 | 2.940000000000000e-06 | -1.519999983656817e-06 | PASS |
| Hubbard energy | 1.288599500000000e-01 | 1.288599800000000e-01 | 6.439999999999999e-08 | -3.000000001196490e-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 | 9.527916800000000e-01 | 9.527916900000000e-01 | 4.760000000000000e-07 | -9.999999939225290e-09 | PASS |
| Occupation Ni2 down 3d5 | 9.462556800000000e-01 | 9.462559800000000e-01 | 5.440000000000000e-07 | -2.999999999531155e-07 | PASS |
| Force 1 (x) | -4.973853110000000e-12 | -7.478179150000001e-13 | 7.210000000000000e-12 | -4.226035195000000e-12 | PASS |
| Force 1 (y) | -4.966554520000000e-12 | -7.414391550000001e-13 | 7.220000000000000e-12 | -4.225115365000000e-12 | PASS |
| Force 1 (z) | 1.386324000000000e-11 | 8.537045499999999e-12 | 1.970000000000000e-11 | 5.326194500000001e-12 | PASS |
| Force 2 (x) | -4.951118840000000e-12 | -7.154043949999999e-13 | 7.230000000000000e-12 | -4.235714444999999e-12 | PASS |
| Force 2 (y) | -4.946791460000000e-12 | -7.264058300000000e-13 | 7.200000000000000e-12 | -4.220385630000000e-12 | PASS |
| Force 2 (z) | 1.383485210000000e-11 | 8.506197359999998e-12 | 1.960000000000000e-11 | 5.328654740000002e-12 | PASS |
| Force 3 (x) | -6.732676840000000e-08 | -2.067090960000000e-08 | 8.790000000000000e-08 | -4.665585880000001e-08 | PASS |
| Force 3 (y) | -6.732677430000000e-08 | -2.067091120000000e-08 | 8.790000000000000e-08 | -4.665586310000001e-08 | PASS |
| Force 3 (z) | 6.585135590000000e-08 | 1.956765550000000e-08 | 8.720000000000000e-08 | 4.628370040000000e-08 | PASS |
| Force 4 (x) | 6.733669330000000e-08 | 2.067340070000000e-08 | 8.790000000000000e-08 | 4.666329260000000e-08 | PASS |
| Force 4 (y) | 6.733668760000000e-08 | 2.067339620000000e-08 | 8.790000000000000e-08 | 4.666329140000000e-08 | PASS |
| Force 4 (z) | -6.587905400000000e-08 | -1.957560180000000e-08 | 8.720000000000000e-08 | -4.630345220000000e-08 | PASS |