Input 01-nio.01-U5-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_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 | -2.471726072700000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | 8.730000018886130e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667881000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 5.299999997987470e-06 | PASS |
| Exchange energy | -2.776230662000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | 1.000000011686097e-07 | PASS |
| Correlation energy | -2.036663420000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | -6.000000007944095e-08 | PASS |
| External energy | -2.107868062800000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -9.720000008428542e-06 | PASS |
| Eigenvalues sum | -3.353196930000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | 1.200999999895203e-05 | PASS |
| Kinetic energy | 1.237767641100000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 4.189999998516214e-06 | PASS |
| Hubbard energy | 2.120111400000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -5.860000000024179e-06 | PASS |
| Total Magnetic Moment | 1.800000000000000e-05 | 6.000000000000000e-06 | 3.000000000000000e-05 | 1.200000000000000e-05 | PASS |
| Local Magnetic Moment (Ni1) | 3.349091000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | -4.999999999810711e-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 | 8.726354300000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | 4.000000000115023e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887817000000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | 1.440000000019204e-06 | PASS |
| Force 1 (x) | 1.947985810000000e-10 | 1.517134210000000e-10 | 8.399999999999999e-11 | 4.308516000000000e-11 | PASS |
| Force 1 (y) | 1.947993090000000e-10 | 1.517193457500000e-10 | 8.399999999999999e-11 | 4.307996324999997e-11 | PASS |
| Force 1 (z) | -2.441751530000000e-10 | -1.611236180000000e-10 | 1.350000000000000e-10 | -8.305153500000000e-11 | PASS |
| Force 2 (x) | 1.948282630000000e-10 | 1.517093850000000e-10 | 8.399999999999999e-11 | 4.311887799999999e-11 | PASS |
| Force 2 (y) | 1.948230880000000e-10 | 1.517133880000000e-10 | 8.399999999999999e-11 | 4.310970000000000e-11 | PASS |
| Force 2 (z) | -2.441864370000000e-10 | -1.611362100000000e-10 | 1.350000000000000e-10 | -8.305022699999997e-11 | PASS |
| Force 3 (x) | -2.542425940000000e-07 | -1.750619890000000e-07 | 1.740000000000000e-07 | -7.918060500000002e-08 | PASS |
| Force 3 (y) | -2.542425920000000e-07 | -1.750619900000000e-07 | 1.740000000000000e-07 | -7.918060200000001e-08 | PASS |
| Force 3 (z) | 2.558676420000000e-07 | 1.763560490000000e-07 | 1.740000000000000e-07 | 7.951159300000001e-08 | PASS |
| Force 4 (x) | 2.538529680000000e-07 | 1.748036956500000e-07 | 1.740000000000000e-07 | 7.904927234999999e-08 | PASS |
| Force 4 (y) | 2.538529700000000e-07 | 1.748036900000000e-07 | 1.740000000000000e-07 | 7.904927999999999e-08 | PASS |
| Force 4 (z) | -2.553792800000000e-07 | -1.760444970000000e-07 | 1.740000000000000e-07 | -7.933478300000000e-08 | PASS |