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 |
-7.004666171500000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
5.999993391014868e-08 |
PASS |
| Free energy |
-7.004666171500000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
5.999993391014868e-08 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878869600000e+02 |
-1.989878870700000e+02 |
4.620000000000000e-07 |
1.100000019960135e-07 |
PASS |
| Hartree energy |
-5.236158372500000e+02 |
-5.236158373600000e+02 |
8.630000000000000e-07 |
1.099999735743040e-07 |
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 |
5.188810445700000e+02 |
5.188810440800000e+02 |
1.270000000000000e-06 |
4.899999339613714e-07 |
PASS |
| External energy |
5.901098055900000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890194410000049e+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) |
1.837556746000000e-16 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-5.337141169999997e-17 |
PASS |
| Stress (21) |
7.108707615000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
5.169557787000000e-16 |
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) |
-4.928676100000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
-9.700000003221021e-08 |
PASS |
| Force 1 (y) |
-2.166104000000000e-09 |
-2.157790290000000e-09 |
4.300000000000000e-11 |
-8.313709999999720e-12 |
PASS |
| Force 1 (z) |
-1.111704480000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.111704480000000e-13 |
PASS |
| Force 2 (x) |
4.928677430000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
7.900000004168461e-08 |
PASS |
| Force 2 (y) |
-1.756453610000000e-09 |
-1.748721390000000e-09 |
2.890000000000000e-11 |
-7.732219999999894e-12 |
PASS |
| Force 2 (z) |
-4.696710510000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-4.696710510000000e-13 |
PASS |
| Force 3 (x) |
-4.928668460000000e-01 |
-4.928667390000000e-01 |
1.710000000000000e-07 |
-1.070000000269467e-07 |
PASS |
| Force 3 (y) |
5.165963070000000e-09 |
5.145920740000000e-09 |
6.750000000000000e-11 |
2.004233000000011e-11 |
PASS |
| Force 3 (z) |
-4.380852740000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-4.380852740000000e-14 |
PASS |
| Force 4 (x) |
4.928667130000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
1.030000000290521e-07 |
PASS |
| Force 4 (y) |
-1.243405470000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
-4.667580000000123e-12 |
PASS |
| Force 4 (z) |
-4.249563680000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-4.249563680000000e-13 |
PASS |