Input 01-nio.01-U5-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-serial, foss-min]
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 | -2.471726205100000e+02 | -2.471726160000000e+02 | 1.100000000000000e-05 | -4.509999996571423e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.643667407000000e+01 | 4.643667351000000e+01 | 9.860000000000000e-06 | 5.600000037020436e-07 | PASS |
| Exchange energy | -2.776230723000000e+01 | -2.776230672000000e+01 | 9.680000000000001e-07 | -5.099999995650251e-07 | PASS |
| Correlation energy | -2.036663320000000e+00 | -2.036663360000000e+00 | 1.020000000000000e-07 | 3.999999975690116e-08 | PASS |
| External energy | -2.107867967100000e+02 | -2.107867965600000e+02 | 1.910000000000000e-05 | -1.500000053056283e-07 | PASS |
| Eigenvalues sum | -3.353198584000000e+01 | -3.353198131000000e+01 | 1.650000000000000e-05 | -4.529999998226231e-06 | PASS |
| Kinetic energy | 1.237767604100000e+02 | 1.237767599200000e+02 | 9.550000000000000e-06 | 4.899999908047903e-07 | PASS |
| Hubbard energy | 2.120100700000000e-01 | 2.120170000000000e-01 | 1.060000000000000e-05 | -6.930000000016090e-06 | PASS |
| Total Magnetic Moment | 5.000000000000000e-06 | 6.000000000000000e-06 | 3.000000000000000e-05 | -9.999999999999997e-07 | PASS |
| Local Magnetic Moment (Ni1) | 3.349097000000000e+00 | 3.349096000000000e+00 | 1.670000000000000e-05 | 1.000000000139778e-06 | PASS |
| Local Magnetic Moment (Ni2) | -3.349097000000000e+00 | -3.349096000000000e+00 | 1.670000000000000e-05 | -1.000000000139778e-06 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-06 | 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 | -3.091355000000000e+00 | -3.091355000000000e+00 | 1.550000000000000e-05 | 0.000000000000000e+00 | 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 | 8.726346500000000e-01 | 8.726350300000000e-01 | 4.360000000000000e-07 | -3.800000000220294e-07 | PASS |
| Occupation Ni2 down 3d5 | 8.887791600000000e-01 | 8.887802600000000e-01 | 4.500000000000000e-06 | -1.099999999976120e-06 | PASS |
| Force 1 (x) | 7.535403840000000e-11 | 1.517134210000000e-10 | 8.399999999999999e-11 | -7.635938259999999e-11 | PASS |
| Force 1 (y) | 7.535567649999999e-11 | 1.517193457500000e-10 | 8.399999999999999e-11 | -7.636366925000004e-11 | PASS |
| Force 1 (z) | -7.779443740000001e-11 | -1.611236180000000e-10 | 1.350000000000000e-10 | 8.332918060000001e-11 | PASS |
| Force 2 (x) | 7.534839490000000e-11 | 1.517093850000000e-10 | 8.399999999999999e-11 | -7.636099010000001e-11 | PASS |
| Force 2 (y) | 7.535432170000000e-11 | 1.517133880000000e-10 | 8.399999999999999e-11 | -7.635906630000000e-11 | PASS |
| Force 2 (z) | -7.780728520000000e-11 | -1.611362100000000e-10 | 1.350000000000000e-10 | 8.332892480000002e-11 | PASS |
| Force 3 (x) | -7.063310390000001e-08 | -1.750619890000000e-07 | 1.740000000000000e-07 | 1.044288851000000e-07 | PASS |
| Force 3 (y) | -7.063310620000000e-08 | -1.750619900000000e-07 | 1.740000000000000e-07 | 1.044288838000000e-07 | PASS |
| Force 3 (z) | 7.059759530000001e-08 | 1.763560490000000e-07 | 1.740000000000000e-07 | -1.057584537000000e-07 | PASS |
| Force 4 (x) | 7.048240150000000e-08 | 1.748036956500000e-07 | 1.740000000000000e-07 | -1.043212941500000e-07 | PASS |
| Force 4 (y) | 7.048239620000001e-08 | 1.748036900000000e-07 | 1.740000000000000e-07 | -1.043212938000000e-07 | PASS |
| Force 4 (z) | -7.044199360000000e-08 | -1.760444970000000e-07 | 1.740000000000000e-07 | 1.056025034000000e-07 | PASS |