Input 10-intersite.02-silicon.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.228798540800000e+02 | -2.228798573600000e+02 | 2.640000000000000e-06 | 3.279999987171323e-06 | FAIL |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330261830000000e+00 | -8.330265409999999e+00 | 3.780000000000000e-06 | 3.579999999558936e-06 | PASS |
| Hartree energy | 1.729323288000000e+01 | 1.729323236000000e+01 | 1.170000000000000e-06 | 5.200000039451425e-07 | PASS |
| Exchange energy | -7.519452760999999e+01 | -7.519452739000000e+01 | 5.940000000000001e-07 | -2.199999897811722e-07 | PASS |
| Correlation energy | -1.006156419000000e+01 | -1.006156422000000e+01 | 5.500000000000000e-08 | 2.999999892949745e-08 | PASS |
| Kinetic energy | 8.936860742000000e+01 | 8.936860670000000e+01 | 1.270000000000000e-06 | 7.200000027296483e-07 | PASS |
| External energy | -3.699816866000000e+01 | -3.699816760000000e+01 | 1.910000000000000e-06 | -1.060000002439665e-06 | PASS |
| Hubbard energy | 5.415811340000000e+00 | 5.415811330000000e+00 | 2.710000000000000e-07 | 9.999999939225290e-09 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851300000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.840000000002950e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.504000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -9.000000000000083e-08 | PASS |