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 |
-7.004666170800000e+02 |
-7.004666319500001e+02 |
1.720000000000000e-05 |
1.487000008637551e-05 |
PASS |
| Free energy |
-7.004666170800000e+02 |
-7.004666319500001e+02 |
1.720000000000000e-05 |
1.487000008637551e-05 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878868900000e+02 |
-1.989878955200000e+02 |
9.799999999999999e-06 |
8.630000024822948e-06 |
PASS |
| Hartree energy |
-5.236158372600000e+02 |
-5.236158307700000e+02 |
7.780000000000000e-06 |
-6.490000032499665e-06 |
PASS |
| Exchange energy |
-1.749451067700000e+02 |
-1.749451075800000e+02 |
1.010000000000000e-06 |
8.100000172817090e-07 |
PASS |
| Correlation energy |
-2.425818494000000e+01 |
-2.425818494000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.188810446700001e+02 |
5.188810514700000e+02 |
8.860000000000000e-06 |
-6.799999937356915e-06 |
PASS |
| External energy |
5.901098054900000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890194510000015e+00 |
PASS |
| Entropy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Fermi energy |
-1.358085000000000e+00 |
-1.358085000000000e+00 |
6.790000000000000e-06 |
0.000000000000000e+00 |
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 |
-2.301721800000000e+01 |
-2.301721800000000e+01 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-4.592766000000000e+00 |
-4.592766000000000e+00 |
2.300000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-8.833820000000000e-01 |
-8.833820000000000e-01 |
4.420000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.623100000000000e-01 |
9.623100000000000e-01 |
4.810000000000000e-04 |
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 |
-1.969038500000000e+01 |
-1.969038500000000e+01 |
9.850000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-7.385557000000000e+00 |
-7.385557000000000e+00 |
3.690000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-8.661180000000001e-01 |
-8.661180000000001e-01 |
4.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-8.661180000000001e-01 |
-8.661180000000001e-01 |
4.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Stress (12) |
0.000000000000000e+00 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-2.371270863000000e-16 |
PASS |
| Stress (21) |
0.000000000000000e+00 |
1.939149828000000e-16 |
1.500000000000000e-07 |
-1.939149828000000e-16 |
PASS |
| Stress (11) |
4.346177168000000e+00 |
4.346177006000000e+00 |
1.990000000000000e-07 |
1.620000000812638e-07 |
PASS |
| Stress (22) |
2.160889432000000e+00 |
2.160889398000000e+00 |
4.570000000000000e-08 |
3.399999970454815e-08 |
PASS |
| Force 1 (x) |
-4.928676690000000e-01 |
-4.928674200000000e-01 |
3.180000000000000e-07 |
-2.490000000077153e-07 |
PASS |
| Force 1 (y) |
-2.173786310000000e-09 |
-8.650733380000000e-10 |
1.460000000000000e-09 |
-1.308712972000000e-09 |
PASS |
| Force 1 (z) |
2.978884520000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
2.978884520000000e-13 |
PASS |
| Force 2 (x) |
4.928680230000000e-01 |
4.928675500000000e-01 |
5.200000000000000e-07 |
4.730000000008339e-07 |
PASS |
| Force 2 (y) |
-1.765198440000000e-09 |
-6.961705660000001e-10 |
1.180000000000000e-09 |
-1.069027874000000e-09 |
PASS |
| Force 2 (z) |
-3.056600760000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-3.056600760000000e-13 |
PASS |
| Force 3 (x) |
-4.928669040000000e-01 |
-4.928667630000000e-01 |
1.690000000000000e-07 |
-1.410000000090506e-07 |
PASS |
| Force 3 (y) |
5.197291230000000e-09 |
2.112557240000000e-09 |
3.390000000000000e-09 |
3.084733990000000e-09 |
PASS |
| Force 3 (z) |
1.420369280000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.420369280000000e-13 |
PASS |
| Force 4 (x) |
4.928665500000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
-5.999999996841865e-08 |
PASS |
| Force 4 (y) |
-1.258306470000000e-09 |
-5.615744520000000e-10 |
7.660000000000000e-10 |
-6.967320179999999e-10 |
PASS |
| Force 4 (z) |
-1.342653040000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.342653040000000e-13 |
PASS |