Input 12-boron_nitride.02-gs_gamma.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Space group | 1.870000000000000e+02 | 1.870000000000000e+02 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Total energy | -6.932215127200000e+02 | -6.932215127200000e+02 | 3.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| Free energy | -6.932215127200000e+02 | -6.932215127200000e+02 | 3.470000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.086638361520000e+03 | -1.086638361520000e+03 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.908023583000000e+02 | -1.908023583000000e+02 | 9.540000000000001e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | -5.223230991100000e+02 | -5.223230991099999e+02 | 2.610000000000000e-07 | -1.136868377216160e-13 | PASS |
| Exchange energy | -1.759960131900000e+02 | -1.759960131900000e+02 | 8.799999999999999e-08 | -2.842170943040401e-14 | PASS |
| Correlation energy | -2.430244488000000e+01 | -2.430244488000000e+01 | 1.220000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.386009075100000e+02 | 5.386009075100000e+02 | 2.690000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | 5.774375171400000e+02 | 5.774375171400000e+02 | 5.770000000000000e-12 | 0.000000000000000e+00 | PASS |
| Entropy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Fermi energy | -2.066909000000000e+00 | -2.066909000000000e+00 | 1.030000000000000e-05 | 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 | -2.298073300000000e+01 | -2.298073300000000e+01 | 1.150000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -4.375301000000000e+00 | -4.375300999999999e+00 | 2.190000000000000e-05 | -8.881784197001252e-16 | PASS |
| Eigenvalue 9 | -9.811620000000000e-01 | -9.811620000000000e-01 | 4.910000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | 8.757239999999999e-01 | 8.757239999999999e-01 | 4.380000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | 5.513403800000000e+00 | 5.513403800000000e+00 | 2.760000000000000e-06 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 4.726618410000000e-10 | 4.726726340000000e-10 | 2.110000000000000e-14 | -1.079300000002011e-14 | PASS |
| Force 1 (z) | 7.236680740000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-12 | 7.236680740000000e-14 | PASS |
| Force 2 (x) | -5.513403850000000e+00 | -5.513403850000000e+00 | 2.760000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | 2.773969830000000e-10 | 2.773941700000000e-10 | 3.100000000000000e-14 | 2.812999999988873e-15 | PASS |
| Force 2 (z) | -1.319318300000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -1.319318300000000e-13 | PASS |
| Force 3 (x) | 5.513403780000000e+00 | 5.513403780000000e+00 | 2.760000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 3 (y) | -2.528345940000000e-10 | -2.528259900000000e-10 | 2.480000000000000e-14 | -8.603999999977857e-15 | PASS |
| Force 3 (z) | 1.624508430000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 1.624508430000000e-13 | PASS |
| Force 4 (x) | -5.513403730000000e+00 | -5.513403730000000e+00 | 2.760000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 4 (y) | -4.972242300000000e-10 | -4.972380020000000e-10 | 3.120000000000000e-14 | 1.377200000001433e-14 | PASS |
| Force 4 (z) | -1.028858200000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | -1.028858200000000e-13 | PASS |