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 |
-6.995121942700000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
-8.900000239009387e-07 |
PASS |
| Free energy |
-6.995121942700000e+02 |
-6.995121933800000e+02 |
9.850000000000001e-07 |
-8.900000239009387e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.986545112700000e+02 |
-1.986545109600000e+02 |
3.460000000000000e-07 |
-3.099999901223782e-07 |
PASS |
| Hartree energy |
-5.242796931000000e+02 |
-5.242796937400001e+02 |
7.040000000000000e-07 |
6.400000529538374e-07 |
PASS |
| Exchange energy |
-1.748179226100000e+02 |
-1.748179225000000e+02 |
1.160000000000000e-07 |
-1.100000019960135e-07 |
PASS |
| Correlation energy |
-2.425111695000000e+01 |
-2.425111694000000e+01 |
1.210000000000000e-07 |
-1.000000082740371e-08 |
PASS |
| Kinetic energy |
5.164739820999999e+02 |
5.164739815800000e+02 |
5.830000000000000e-07 |
5.199999577598646e-07 |
PASS |
| External energy |
5.940008887900000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
8.887899999763249e-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) |
-8.156459659999999e-01 |
-8.156460560000000e-01 |
1.180000000000000e-07 |
9.000000000813912e-08 |
PASS |
| Force 1 (y) |
-1.754414880000000e-09 |
-1.825270940000000e-09 |
7.460000000000001e-11 |
7.085606000000013e-11 |
PASS |
| Force 1 (z) |
-1.719460730000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.719460730000000e-13 |
PASS |
| Force 2 (x) |
8.156464500000000e-01 |
8.156464810000000e-01 |
1.130000000000000e-07 |
-3.100000001143854e-08 |
PASS |
| Force 2 (y) |
-1.395750230000000e-09 |
-1.452301755000000e-09 |
5.890000000000000e-11 |
5.655152500000005e-11 |
PASS |
| Force 2 (z) |
-6.901394600000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-6.901394600000000e-13 |
PASS |
| Force 3 (x) |
-8.156453870000000e-01 |
-8.156453640000000e-01 |
5.120000000000000e-08 |
-2.300000001564939e-08 |
PASS |
| Force 3 (y) |
3.604764270000000e-09 |
3.741391340000000e-09 |
1.430000000000000e-10 |
-1.366270700000002e-10 |
PASS |
| Force 3 (z) |
-8.032174290000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-8.032174290000000e-14 |
PASS |
| Force 4 (x) |
8.156449030000000e-01 |
8.156450380000000e-01 |
2.300000000000000e-07 |
-1.349999999566975e-07 |
PASS |
| Force 4 (y) |
-4.545991570000000e-10 |
-4.597082110000000e-10 |
2.660000000000000e-11 |
5.109053999999980e-12 |
PASS |
| Force 4 (z) |
-6.061744540000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-6.061744540000000e-13 |
PASS |
| Stress (11) |
4.439397056000000e+00 |
4.439328060000000e+00 |
7.590000000000000e-05 |
6.899599999954376e-05 |
PASS |
| Stress (22) |
2.269197326000000e+00 |
2.267762714000000e+00 |
1.580000000000000e-03 |
1.434612000000168e-03 |
PASS |
| Stress (12) |
-1.268830525000000e-16 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-3.640101388000000e-16 |
PASS |
| Stress (21) |
-1.792275285000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
-3.731425113000000e-16 |
PASS |