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 |
-6.995121926000000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
7.799999366397969e-07 |
PASS |
| Free energy |
-6.995121926000000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
7.799999366397969e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.986545106500000e+02 |
-1.986545109600000e+02 |
3.460000000000000e-07 |
3.100000185440877e-07 |
PASS |
| Hartree energy |
-5.242796942100000e+02 |
-5.242796937400001e+02 |
7.040000000000000e-07 |
-4.699999180957093e-07 |
PASS |
| Exchange energy |
-1.748179224200000e+02 |
-1.748179225000000e+02 |
1.160000000000000e-07 |
8.000000661922968e-08 |
PASS |
| Correlation energy |
-2.425111694000000e+01 |
-2.425111694000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.164739811800000e+02 |
5.164739815800000e+02 |
5.830000000000000e-07 |
-3.999999762527295e-07 |
PASS |
| External energy |
5.940008906400000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
8.906399999659698e-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 |
-2.303039400000000e+01 |
-2.303039400000000e+01 |
1.150000000000000e-05 |
0.000000000000000e+00 |
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) |
-8.156461440000000e-01 |
-8.156460560000000e-01 |
1.180000000000000e-07 |
-8.800000006470299e-08 |
PASS |
| Force 1 (y) |
-1.855223840000000e-09 |
-1.825270940000000e-09 |
7.460000000000001e-11 |
-2.995289999999998e-11 |
PASS |
| Force 1 (z) |
-8.822418870000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-8.822418870000000e-14 |
PASS |
| Force 2 (x) |
8.156464960000001e-01 |
8.156464810000000e-01 |
1.130000000000000e-07 |
1.500000001986024e-08 |
PASS |
| Force 2 (y) |
-1.475091290000000e-09 |
-1.452301755000000e-09 |
5.890000000000000e-11 |
-2.278953499999998e-11 |
PASS |
| Force 2 (z) |
-1.696598790000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.696598790000000e-13 |
PASS |
| Force 3 (x) |
-8.156453190000000e-01 |
-8.156453640000000e-01 |
5.120000000000000e-08 |
4.499999994855841e-08 |
PASS |
| Force 3 (y) |
3.807178650000000e-09 |
3.741391340000000e-09 |
1.430000000000000e-10 |
6.578730999999943e-11 |
PASS |
| Force 3 (z) |
7.583709350000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
7.583709350000000e-14 |
PASS |
| Force 4 (x) |
8.156449670000000e-01 |
8.156450380000000e-01 |
2.300000000000000e-07 |
-7.099999999038431e-08 |
PASS |
| Force 4 (y) |
-4.768635220000000e-10 |
-4.597082110000000e-10 |
2.660000000000000e-11 |
-1.715531100000001e-11 |
PASS |
| Force 4 (z) |
-2.452557010000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.452557010000000e-14 |
PASS |