Input 01-nio.01-U5-gs.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_intel_autotools: [intel2023a-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 | -2.471726110400000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | 4.960000012488308e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643668099000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 7.480000000725795e-06 | PASS |
| Exchange energy | -2.776230687000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -1.499999982002009e-07 | PASS |
| Correlation energy | -2.036663420000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | -6.000000007944095e-08 | PASS |
| External energy | -2.107868107400000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -1.417999999375752e-05 | PASS |
| Eigenvalues sum | -3.353197071000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | 1.059999999597494e-05 | PASS |
| Kinetic energy | 1.237767666100000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 6.689999992204321e-06 | PASS |
| Hubbard energy | 2.120111600000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -5.840000000006951e-06 | PASS |
| Total Magnetic Moment | 2.000000000000000e-05 | 6.000000000000000e-06 | 3.000000000000000e-05 | 1.400000000000000e-05 | PASS |
| Local Magnetic Moment (Ni1) | 3.349092000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | -3.999999999670933e-06 | PASS |
| Local Magnetic Moment (Ni2) | -3.349092000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | 3.999999999670933e-06 | PASS |
| Local Magnetic Moment (O1) | 2.000000000000000e-06 | 0.000000000000000e+00 | 2.000000000000000e-06 | 2.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 2.000000000000000e-06 | 0.000000000000000e+00 | 2.000000000000000e-06 | 2.000000000000000e-06 | 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 | -3.091354000000000e+00 | -3.091355000000000e+00 | 1.550000000000000e-05 | 1.000000000139778e-06 | PASS |
| Eigenvalue 8 | -2.961429000000000e+00 | -2.961429000000000e+00 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | -4.388940000000000e-01 | -4.390400000000000e-01 | 2.200000000000000e-04 | 1.459999999999795e-04 | PASS |
| Eigenvalue 17 | -1.660720000000000e-01 | -1.660720000000000e-01 | 8.300000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 down 3d4 | 8.726354100000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | 3.800000000220294e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887813600000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | 1.099999999976120e-06 | PASS |
| Force 1 (x) | 1.754845790000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | 2.377115800000002e-11 | PASS |
| Force 1 (y) | 1.754841020000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | 2.376475624999997e-11 | PASS |
| Force 1 (z) | -2.308852170000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | -6.976159899999997e-11 | PASS |
| Force 2 (x) | 1.754718070000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | 2.376242199999999e-11 | PASS |
| Force 2 (y) | 1.754767440000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | 2.376335600000000e-11 | PASS |
| Force 2 (z) | -2.308944740000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | -6.975826399999998e-11 | PASS |
| Force 3 (x) | -3.328861260000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | -1.578241370000000e-07 | PASS |
| Force 3 (y) | -3.328861240000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | -1.578241340000000e-07 | PASS |
| Force 3 (z) | 3.347035170000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | 1.583474680000000e-07 | PASS |
| Force 4 (x) | 3.325351700000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | 1.577314743500000e-07 | PASS |
| Force 4 (y) | 3.325351630000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | 1.577314730000000e-07 | PASS |
| Force 4 (z) | -3.342417370000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | -1.581972400000000e-07 | PASS |