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 |
-6.995121928400000e+02 |
1.590000000000000e-06 |
2.399999630142702e-07 |
PASS |
| Free energy |
-6.995121926000000e+02 |
-6.995121928400000e+02 |
1.590000000000000e-06 |
2.399999630142702e-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 |
3.810000000000000e-07 |
3.100000185440877e-07 |
PASS |
| Hartree energy |
-5.242796942100000e+02 |
-5.242796943000000e+02 |
1.330000000000000e-06 |
8.999995770864189e-08 |
PASS |
| Exchange energy |
-1.748179224200000e+02 |
-1.748179224000000e+02 |
2.370000000000000e-07 |
-2.000001586566214e-08 |
PASS |
| Correlation energy |
-2.425111694000000e+01 |
-2.425111694000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.164739811800000e+02 |
5.164739812900000e+02 |
9.020000000000000e-07 |
-1.099999735743040e-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 |
-8.156460000000000e-01 |
4.080000000000000e-05 |
-1.440000000352271e-07 |
PASS |
| Force 1 (y) |
-1.855239330000000e-09 |
-1.825270940000000e-09 |
7.460000000000001e-11 |
-2.996838999999991e-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) |
-1.475100980000000e-09 |
-1.452301755000000e-09 |
5.890000000000000e-11 |
-2.279922499999992e-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 |
1.180000000000000e-07 |
4.499999994855841e-08 |
PASS |
| Force 3 (y) |
3.807177580000000e-09 |
3.741391340000000e-09 |
1.430000000000000e-10 |
6.578623999999942e-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) |
-4.768372590000000e-10 |
-4.597082110000000e-10 |
2.700000000000000e-11 |
-1.712904800000004e-11 |
PASS |
| Force 4 (z) |
-2.452557010000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.452557010000000e-14 |
PASS |
| Stress (11) |
4.439397070000000e+00 |
4.439328060000000e+00 |
7.590000000000000e-05 |
6.900999999981394e-05 |
PASS |
| Stress (22) |
2.269197352000000e+00 |
2.267762714000000e+00 |
1.580000000000000e-03 |
1.434638000000099e-03 |
PASS |
| Stress (12) |
1.083139516000000e-15 |
2.371270863000000e-16 |
1.500000000000000e-07 |
8.460124297000001e-16 |
PASS |
| Stress (21) |
2.964110693000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
1.024960865000000e-16 |
PASS |