Input 12-boron_nitride.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
1.870000000000000e+02 |
1.870000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.995121929500000e+02 |
-6.995121928400000e+02 |
1.590000000000000e-06 |
-1.099999735743040e-07 |
PASS |
| Free energy |
-6.995121929500000e+02 |
-6.995121928400000e+02 |
1.590000000000000e-06 |
-1.099999735743040e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.986545107300000e+02 |
-1.986545109600000e+02 |
3.810000000000000e-07 |
2.300000119248580e-07 |
PASS |
| Hartree energy |
-5.242796939400000e+02 |
-5.242796943000000e+02 |
1.330000000000000e-06 |
3.599999445214053e-07 |
PASS |
| Exchange energy |
-1.748179224600000e+02 |
-1.748179224000000e+02 |
2.370000000000000e-07 |
-6.000001917527698e-08 |
PASS |
| Correlation energy |
-2.425111694000000e+01 |
-2.425111694000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.164739813800001e+02 |
5.164739812900000e+02 |
9.020000000000000e-07 |
9.000007139547961e-08 |
PASS |
| External energy |
5.940008902000000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
8.901999999579857e-04 |
PASS |
| Entropy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Fermi energy |
-1.384443000000000e+00 |
-1.384443000000000e+00 |
6.920000000000000e-06 |
-2.220446049250313e-16 |
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 |
-2.303039500000000e+01 |
-2.303039400000000e+01 |
1.150000000000000e-05 |
-9.999999974752427e-07 |
PASS |
| Eigenvalue 8 |
-4.550159000000000e+00 |
-4.550159000000000e+00 |
2.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-1.057931000000000e+00 |
-1.057931000000000e+00 |
5.290000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.706939999999999e-01 |
9.706939999999999e-01 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 4 (x) |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| k-point 4 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| k-point 4 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.969227200000000e+01 |
-1.969227200000000e+01 |
9.850000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-7.384997000000000e+00 |
-7.384997000000000e+00 |
3.690000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-1.039236000000000e+00 |
-1.039236000000000e+00 |
5.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-1.039236000000000e+00 |
-1.039236000000000e+00 |
5.200000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-8.156461240000000e-01 |
-8.156460000000000e-01 |
4.080000000000000e-05 |
-1.240000000457542e-07 |
PASS |
| Force 1 (y) |
-1.830858480000000e-09 |
-1.825270940000000e-09 |
7.460000000000001e-11 |
-5.587539999999979e-12 |
PASS |
| Force 1 (z) |
-1.515409010000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.515409010000000e-13 |
PASS |
| Force 2 (x) |
8.156464360000000e-01 |
8.156464810000000e-01 |
1.130000000000000e-07 |
-4.500000005958071e-08 |
PASS |
| Force 2 (y) |
-1.457037970000000e-09 |
-1.452301755000000e-09 |
5.890000000000000e-11 |
-4.736214999999917e-12 |
PASS |
| Force 2 (z) |
-1.205635660000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.205635660000000e-13 |
PASS |
| Force 3 (x) |
-8.156453950000000e-01 |
-8.156453640000000e-01 |
1.180000000000000e-07 |
-3.100000001143854e-08 |
PASS |
| Force 3 (y) |
3.765829200000000e-09 |
3.741391340000000e-09 |
1.430000000000000e-10 |
2.443785999999954e-11 |
PASS |
| Force 3 (z) |
-1.884217260000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.884217260000000e-14 |
PASS |
| Force 4 (x) |
8.156450840000000e-01 |
8.156450380000000e-01 |
2.300000000000000e-07 |
4.600000003129878e-08 |
PASS |
| Force 4 (y) |
-4.779327470000000e-10 |
-4.597082110000000e-10 |
2.700000000000000e-11 |
-1.822453600000005e-11 |
PASS |
| Force 4 (z) |
-2.043699950000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.043699950000000e-13 |
PASS |
| Stress (11) |
4.439397074000000e+00 |
4.439328060000000e+00 |
7.590000000000000e-05 |
6.901400000014490e-05 |
PASS |
| Stress (22) |
2.269197349000000e+00 |
2.267762714000000e+00 |
1.580000000000000e-03 |
1.434635000000295e-03 |
PASS |
| Stress (12) |
-8.018117763000000e-17 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-3.173082639300000e-16 |
PASS |
| Stress (21) |
-1.325256537000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
-3.264406365000000e-16 |
PASS |