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 |
-7.004666164000000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
8.099999604382901e-07 |
PASS |
| Free energy |
-7.004666164000000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
8.099999604382901e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878866500000e+02 |
-1.989878870700000e+02 |
4.620000000000000e-07 |
4.199999921183917e-07 |
PASS |
| Hartree energy |
-5.236158377300000e+02 |
-5.236158373600000e+02 |
8.630000000000000e-07 |
-3.699999524542363e-07 |
PASS |
| Exchange energy |
-1.749451066800000e+02 |
-1.749451067600000e+02 |
1.430000000000000e-07 |
7.999997819752025e-08 |
PASS |
| Correlation energy |
-2.425818493000000e+01 |
-2.425818494000000e+01 |
1.210000000000000e-07 |
1.000000082740371e-08 |
PASS |
| Kinetic energy |
5.188810435500000e+02 |
5.188810440800000e+02 |
1.270000000000000e-06 |
-5.300000793795334e-07 |
PASS |
| External energy |
5.901098069800000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890193019999970e+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) |
-4.597837916000000e-16 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-6.969108779000000e-16 |
PASS |
| Stress (21) |
-4.258351372000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
-6.197501200000000e-16 |
PASS |
| Stress (11) |
4.346177183000000e+00 |
4.346177150000000e+00 |
2.170000000000000e-07 |
3.300000006589698e-08 |
PASS |
| Stress (22) |
2.160889426000000e+00 |
2.160889428000000e+00 |
1.540000000000000e-08 |
-2.000000165480742e-09 |
PASS |
| Force 1 (x) |
-4.928674340000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
7.899999998617346e-08 |
PASS |
| Force 1 (y) |
-2.184342410000000e-09 |
-2.157790290000000e-09 |
4.300000000000000e-11 |
-2.655212000000001e-11 |
PASS |
| Force 1 (z) |
-2.637447660000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.637447660000000e-13 |
PASS |
| Force 2 (x) |
4.928675670000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
-9.699999997669906e-08 |
PASS |
| Force 2 (y) |
-1.763540680000000e-09 |
-1.748721390000000e-09 |
2.890000000000000e-11 |
-1.481928999999989e-11 |
PASS |
| Force 2 (z) |
-5.124800130000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-5.124800130000000e-13 |
PASS |
| Force 3 (x) |
-4.928666780000000e-01 |
-4.928667390000000e-01 |
1.710000000000000e-07 |
6.099999999564787e-08 |
PASS |
| Force 3 (y) |
5.174652700000000e-09 |
5.145920740000000e-09 |
6.750000000000000e-11 |
2.873196000000021e-11 |
PASS |
| Force 3 (z) |
-1.156408110000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.156408110000000e-13 |
PASS |
| Force 4 (x) |
4.928665450000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
-6.499999999354245e-08 |
PASS |
| Force 4 (y) |
-1.226769600000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
1.196828999999994e-11 |
PASS |
| Force 4 (z) |
-4.484358270000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-4.484358270000000e-13 |
PASS |