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 |
-7.004666160900000e+02 |
-7.004666172100000e+02 |
1.590000000000000e-06 |
1.119999978982378e-06 |
PASS |
| Free energy |
-7.004666160900000e+02 |
-7.004666172100000e+02 |
1.590000000000000e-06 |
1.119999978982378e-06 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878867400000e+02 |
-1.989878870700000e+02 |
4.620000000000000e-07 |
3.300000059880404e-07 |
PASS |
| Hartree energy |
-5.236158381499999e+02 |
-5.236158373600000e+02 |
1.330000000000000e-06 |
-7.899999445726280e-07 |
PASS |
| Exchange energy |
-1.749451066300000e+02 |
-1.749451067600000e+02 |
2.370000000000000e-07 |
1.299999894399662e-07 |
PASS |
| Correlation energy |
-2.425818493000000e+01 |
-2.425818494000000e+01 |
1.210000000000000e-07 |
1.000000082740371e-08 |
PASS |
| Kinetic energy |
5.188810436300000e+02 |
5.188810440800000e+02 |
1.270000000000000e-06 |
-4.500000159168849e-07 |
PASS |
| External energy |
5.901098072700000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890192729999967e+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) |
4.150569327000000e-16 |
2.371270863000000e-16 |
1.500000000000000e-07 |
1.779298464000000e-16 |
PASS |
| Stress (21) |
3.718448292000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
1.779298464000000e-16 |
PASS |
| Stress (11) |
4.346177197000000e+00 |
4.346177150000000e+00 |
2.170000000000000e-07 |
4.700000033608376e-08 |
PASS |
| Stress (22) |
2.160889440000000e+00 |
2.160889428000000e+00 |
1.870000000000000e-08 |
1.200000010470603e-08 |
PASS |
| Force 1 (x) |
-4.928675740000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
-6.099999999564787e-08 |
PASS |
| Force 1 (y) |
-2.199765340000000e-09 |
-2.189674890000000e-09 |
1.970000000000000e-11 |
-1.009045000000005e-11 |
PASS |
| Force 1 (z) |
6.594901920000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
6.594901920000000e-14 |
PASS |
| Force 2 (x) |
4.928676490000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
-1.499999996434909e-08 |
PASS |
| Force 2 (y) |
-1.777174870000000e-09 |
-1.772666940000000e-09 |
1.290000000000000e-11 |
-4.507929999999896e-12 |
PASS |
| Force 2 (z) |
-1.488513600000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.488513600000000e-13 |
PASS |
| Force 3 (x) |
-4.928668870000000e-01 |
-4.928668900000000e-01 |
2.460000000000000e-07 |
3.000000026176508e-09 |
PASS |
| Force 3 (y) |
5.213186500000000e-09 |
5.206170440000000e-09 |
3.030000000000000e-11 |
7.016060000000484e-12 |
PASS |
| Force 3 (z) |
1.994132320000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.994132320000000e-13 |
PASS |
| Force 4 (x) |
4.928668120000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
2.020000000046984e-07 |
PASS |
| Force 4 (y) |
-1.236246290000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
2.491599999999950e-12 |
PASS |
| Force 4 (z) |
-1.165108900000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.165108900000000e-13 |
PASS |