Input 12-boron_nitride.02-gs_gamma.inp
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) |
4.726625500000000e-10 |
4.726658080000000e-10 |
1.830000000000000e-14 |
-3.258000000058348e-15 |
PASS |
| Force 1 (z) |
-1.678492190000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.678492190000000e-13 |
PASS |
| Force 2 (x) |
-5.513403850000000e+00 |
-5.513403850000000e+00 |
2.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
2.773855530000000e-10 |
2.773765220000000e-10 |
4.140000000000000e-14 |
9.030999999998167e-15 |
PASS |
| Force 2 (z) |
7.540602080000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
7.540602080000000e-14 |
PASS |
| Force 3 (x) |
5.513403780000000e+00 |
5.513403780000000e+00 |
2.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 3 (y) |
-2.528430420000000e-10 |
-2.528336775000000e-10 |
2.690000000000000e-14 |
-9.364499999974196e-15 |
PASS |
| Force 3 (z) |
-1.705867640000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.705867640000000e-13 |
PASS |
| Force 4 (x) |
-5.513403730000000e+00 |
-5.513403730000000e+00 |
2.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 4 (y) |
-4.972050600000000e-10 |
-4.972259920000001e-10 |
3.160000000000000e-14 |
2.093200000006335e-14 |
PASS |
| Force 4 (z) |
2.630299620000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
2.630299620000000e-13 |
PASS |