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 |
-6.995121913900000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
1.989999987017654e-06 |
FAIL |
| Free energy |
-6.995121913900000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
1.989999987017654e-06 |
FAIL |
| 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 |
-5.242796955100000e+02 |
-5.242796937400001e+02 |
7.300000000000000e-07 |
-1.769999926182209e-06 |
FAIL |
| Exchange energy |
-1.748179221800000e+02 |
-1.748179225000000e+02 |
1.600000000000000e-07 |
3.199999980552093e-07 |
FAIL |
| Correlation energy |
-2.425111693000000e+01 |
-2.425111694000000e+01 |
1.210000000000000e-07 |
1.000000082740371e-08 |
PASS |
| Kinetic energy |
5.164739804700000e+02 |
5.164739815800000e+02 |
5.830000000000000e-07 |
-1.109999971049547e-06 |
FAIL |
| External energy |
5.940008924000000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
8.923999999979060e-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) |
-8.156463620000000e-01 |
-8.156460560000000e-01 |
1.180000000000000e-07 |
-3.060000000054686e-07 |
FAIL |
| Force 1 (y) |
-1.879743340000000e-09 |
-1.825270940000000e-09 |
7.460000000000001e-11 |
-5.447239999999985e-11 |
PASS |
| Force 1 (z) |
-2.904203750000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.904203750000000e-14 |
PASS |
| Force 2 (x) |
8.156465880000000e-01 |
8.156464810000000e-01 |
1.130000000000000e-07 |
1.069999999714355e-07 |
PASS |
| Force 2 (y) |
-1.495606520000000e-09 |
-1.452301755000000e-09 |
5.890000000000000e-11 |
-4.330476499999987e-11 |
PASS |
| Force 2 (z) |
-5.355646790000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-5.355646790000000e-14 |
PASS |
| Force 3 (x) |
-8.156454550000000e-01 |
-8.156453640000000e-01 |
1.180000000000000e-07 |
-9.099999997985719e-08 |
PASS |
| Force 3 (y) |
3.845053940000000e-09 |
3.741391340000000e-09 |
1.430000000000000e-10 |
1.036625999999996e-10 |
PASS |
| Force 3 (z) |
1.736617380000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.736617380000000e-14 |
PASS |
| Force 4 (x) |
8.156452290000000e-01 |
8.156450380000000e-01 |
2.300000000000000e-07 |
1.910000000382439e-07 |
PASS |
| Force 4 (y) |
-4.697040780000000e-10 |
-4.597082110000000e-10 |
2.700000000000000e-11 |
-9.995867000000042e-12 |
PASS |
| Force 4 (z) |
2.321374440000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
2.321374440000000e-13 |
PASS |
| Stress (11) |
4.439397058000000e+00 |
4.439328060000000e+00 |
7.590000000000000e-05 |
6.899799999970924e-05 |
PASS |
| Stress (22) |
2.269197371000000e+00 |
2.267762714000000e+00 |
1.580000000000000e-03 |
1.434657000000339e-03 |
PASS |
| Stress (12) |
1.888197418000000e-15 |
2.371270863000000e-16 |
1.500000000000000e-07 |
1.651070331700000e-15 |
PASS |
| Stress (21) |
1.854166990000000e-15 |
1.939149828000000e-16 |
1.500000000000000e-07 |
1.660252007200000e-15 |
PASS |