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 |
-6.995121928300000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
5.499999815583578e-07 |
PASS |
| Free energy |
-6.995121928300000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
5.499999815583578e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.986545106900000e+02 |
-1.986545109600000e+02 |
3.810000000000000e-07 |
2.700000152344728e-07 |
PASS |
| Hartree energy |
-5.242796940200000e+02 |
-5.242796937400001e+02 |
7.300000000000000e-07 |
-2.799998810587567e-07 |
PASS |
| Exchange energy |
-1.748179224400000e+02 |
-1.748179225000000e+02 |
1.600000000000000e-07 |
6.000001917527698e-08 |
PASS |
| Correlation energy |
-2.425111694000000e+01 |
-2.425111694000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.164739813000000e+02 |
5.164739815800000e+02 |
5.830000000000000e-07 |
-2.799999947455944e-07 |
PASS |
| External energy |
5.940008903500000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
8.903499999632913e-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) |
-8.156461250000000e-01 |
-8.156460560000000e-01 |
1.180000000000000e-07 |
-6.900000004694817e-08 |
PASS |
| Force 1 (y) |
-1.838596560000000e-09 |
-1.825270940000000e-09 |
7.460000000000001e-11 |
-1.332561999999992e-11 |
PASS |
| Force 1 (z) |
2.066371700000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
2.066371700000000e-13 |
PASS |
| Force 2 (x) |
8.156464390000000e-01 |
8.156464810000000e-01 |
1.130000000000000e-07 |
-4.200000003340421e-08 |
PASS |
| Force 2 (y) |
-1.463308290000000e-09 |
-1.452301755000000e-09 |
5.890000000000000e-11 |
-1.100653499999992e-11 |
PASS |
| Force 2 (z) |
-2.497129410000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.497129410000000e-13 |
PASS |
| Force 3 (x) |
-8.156453940000000e-01 |
-8.156453640000000e-01 |
1.180000000000000e-07 |
-3.000000003972048e-08 |
PASS |
| Force 3 (y) |
3.782301450000000e-09 |
3.741391340000000e-09 |
1.430000000000000e-10 |
4.091010999999947e-11 |
PASS |
| Force 3 (z) |
3.250557570000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
3.250557570000000e-14 |
PASS |
| Force 4 (x) |
8.156450800000000e-01 |
8.156450380000000e-01 |
2.300000000000000e-07 |
4.200000003340421e-08 |
PASS |
| Force 4 (y) |
-4.803965990000000e-10 |
-4.597082110000000e-10 |
2.700000000000000e-11 |
-2.068838800000003e-11 |
PASS |
| Force 4 (z) |
-2.160102470000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.160102470000000e-13 |
PASS |
| Stress (11) |
4.439397076000000e+00 |
4.439328060000000e+00 |
7.590000000000000e-05 |
6.901599999942221e-05 |
PASS |
| Stress (22) |
2.269197351000000e+00 |
2.267762714000000e+00 |
1.580000000000000e-03 |
1.434637000000016e-03 |
PASS |
| Stress (12) |
4.369586760000000e-16 |
2.371270863000000e-16 |
1.500000000000000e-07 |
1.998315897000000e-16 |
PASS |
| Stress (21) |
3.937465725000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
1.998315897000000e-16 |
PASS |