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 |
-7.004666171300000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
7.999994977581082e-08 |
PASS |
| Free energy |
-7.004666171300000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
7.999994977581082e-08 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878869500000e+02 |
-1.989878870700000e+02 |
4.620000000000000e-07 |
1.200000099288445e-07 |
PASS |
| Hartree energy |
-5.236158372600000e+02 |
-5.236158373600000e+02 |
8.630000000000000e-07 |
9.999996564147295e-08 |
PASS |
| Exchange energy |
-1.749451067800000e+02 |
-1.749451067600000e+02 |
1.430000000000000e-07 |
-2.000001586566214e-08 |
PASS |
| Correlation energy |
-2.425818494000000e+01 |
-2.425818494000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.188810445600000e+02 |
5.188810440800000e+02 |
1.270000000000000e-06 |
4.799999260285404e-07 |
PASS |
| External energy |
5.901098056100000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890194390000033e+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) |
2.878310035000000e-16 |
2.371270863000000e-16 |
1.500000000000000e-07 |
5.070391720000004e-17 |
PASS |
| Stress (21) |
2.354865274000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
4.157154459999999e-17 |
PASS |
| Stress (11) |
4.346177157000000e+00 |
4.346177150000000e+00 |
2.170000000000000e-07 |
6.999999691004177e-09 |
PASS |
| Stress (22) |
2.160889442000000e+00 |
2.160889428000000e+00 |
1.540000000000000e-08 |
1.400000027018677e-08 |
PASS |
| Force 1 (x) |
-4.928676140000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
-1.010000000301048e-07 |
PASS |
| Force 1 (y) |
-2.167999350000000e-09 |
-2.157790290000000e-09 |
4.300000000000000e-11 |
-1.020906000000006e-11 |
PASS |
| Force 1 (z) |
-2.722538980000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.722538980000000e-13 |
PASS |
| Force 2 (x) |
4.928677410000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
7.700000004273733e-08 |
PASS |
| Force 2 (y) |
-1.758126980000000e-09 |
-1.748721390000000e-09 |
2.890000000000000e-11 |
-9.405589999999868e-12 |
PASS |
| Force 2 (z) |
-9.575817539999999e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-9.575817539999999e-13 |
PASS |
| Force 3 (x) |
-4.928668540000000e-01 |
-4.928667390000000e-01 |
1.710000000000000e-07 |
-1.150000000227358e-07 |
PASS |
| Force 3 (y) |
5.170418690000000e-09 |
5.145920740000000e-09 |
6.750000000000000e-11 |
2.449794999999983e-11 |
PASS |
| Force 3 (z) |
-1.587428270000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.587428270000000e-13 |
PASS |
| Force 4 (x) |
4.928667270000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
1.170000000216831e-07 |
PASS |
| Force 4 (y) |
-1.244292370000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
-5.554480000000153e-12 |
PASS |
| Force 4 (z) |
-8.840804930000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-8.840804930000000e-13 |
PASS |