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 |
-7.004666170500000e+02 |
-7.004666172100000e+02 |
1.590000000000000e-06 |
1.600000132384594e-07 |
PASS |
| Free energy |
-7.004666170500000e+02 |
-7.004666172100000e+02 |
1.590000000000000e-06 |
1.600000132384594e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878869100000e+02 |
-1.989878870700000e+02 |
4.620000000000000e-07 |
1.600000132384594e-07 |
PASS |
| Hartree energy |
-5.236158373000000e+02 |
-5.236158373600000e+02 |
1.330000000000000e-06 |
6.000004759698641e-08 |
PASS |
| Exchange energy |
-1.749451067700000e+02 |
-1.749451067600000e+02 |
2.370000000000000e-07 |
-1.000000793283107e-08 |
PASS |
| Correlation energy |
-2.425818494000000e+01 |
-2.425818494000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.188810445100000e+02 |
5.188810440800000e+02 |
1.270000000000000e-06 |
4.300000000512227e-07 |
PASS |
| External energy |
5.901098056900000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890194309999970e+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) |
-6.921464181000000e-17 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-3.063417281100000e-16 |
PASS |
| Stress (21) |
4.579004451000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
2.639854623000000e-16 |
PASS |
| Stress (11) |
4.346177158000000e+00 |
4.346177150000000e+00 |
2.170000000000000e-07 |
7.999999773744548e-09 |
PASS |
| Stress (22) |
2.160889442000000e+00 |
2.160889428000000e+00 |
1.870000000000000e-08 |
1.400000027018677e-08 |
PASS |
| Force 1 (x) |
-4.928676220000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
-1.090000000258939e-07 |
PASS |
| Force 1 (y) |
-2.174391620000000e-09 |
-2.189674890000000e-09 |
1.970000000000000e-11 |
1.528326999999986e-11 |
PASS |
| Force 1 (z) |
-1.009629260000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.009629260000000e-13 |
PASS |
| Force 2 (x) |
4.928677510000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
8.700000003747377e-08 |
PASS |
| Force 2 (y) |
-1.763056020000000e-09 |
-1.772666940000000e-09 |
1.290000000000000e-11 |
9.610920000000098e-12 |
PASS |
| Force 2 (z) |
9.174198010000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
9.174198010000000e-14 |
PASS |
| Force 3 (x) |
-4.928668640000000e-01 |
-4.928668900000000e-01 |
2.460000000000000e-07 |
2.599999998631475e-08 |
PASS |
| Force 3 (y) |
5.184217750000000e-09 |
5.206170440000000e-09 |
3.030000000000000e-11 |
-2.195268999999928e-11 |
PASS |
| Force 3 (z) |
7.173257310000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
7.173257310000000e-14 |
PASS |
| Force 4 (x) |
4.928667340000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
1.239999999902430e-07 |
PASS |
| Force 4 (y) |
-1.246770110000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
-8.032219999999986e-12 |
PASS |
| Force 4 (z) |
-6.251162710000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-6.251162710000000e-14 |
PASS |