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 |
-7.004666170700000e+02 |
-7.004666172100000e+02 |
1.590000000000000e-06 |
1.399999973727972e-07 |
PASS |
| Free energy |
-7.004666170700000e+02 |
-7.004666172100000e+02 |
1.590000000000000e-06 |
1.399999973727972e-07 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989878869300000e+02 |
-1.989878870700000e+02 |
4.620000000000000e-07 |
1.399999973727972e-07 |
PASS |
| Hartree energy |
-5.236158373100000e+02 |
-5.236158373600000e+02 |
1.330000000000000e-06 |
5.000003966415534e-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 |
5.188810445200000e+02 |
5.188810440800000e+02 |
1.270000000000000e-06 |
4.400000079840538e-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) |
1.068499782000000e-17 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-2.264420884800000e-16 |
PASS |
| Stress (21) |
-4.165947825000000e-17 |
1.939149828000000e-16 |
1.500000000000000e-07 |
-2.355744610500000e-16 |
PASS |
| Stress (11) |
4.346177158000000e+00 |
4.346177150000000e+00 |
2.170000000000000e-07 |
7.999999773744548e-09 |
PASS |
| Stress (22) |
2.160889443000000e+00 |
2.160889428000000e+00 |
1.870000000000000e-08 |
1.499999990883794e-08 |
PASS |
| Force 1 (x) |
-4.928676310000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
-1.179999999934012e-07 |
PASS |
| Force 1 (y) |
-2.171763980000000e-09 |
-2.189674890000000e-09 |
1.970000000000000e-11 |
1.791091000000012e-11 |
PASS |
| Force 1 (z) |
-3.703404450000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-3.703404450000000e-14 |
PASS |
| Force 2 (x) |
4.928677620000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
9.800000000392828e-08 |
PASS |
| Force 2 (y) |
-1.760976950000000e-09 |
-1.772666940000000e-09 |
1.290000000000000e-11 |
1.168999000000015e-11 |
PASS |
| Force 2 (z) |
8.257916180000001e-15 |
0.000000000000000e+00 |
1.000000000000000e-12 |
8.257916180000001e-15 |
PASS |
| Force 3 (x) |
-4.928668610000000e-01 |
-4.928668900000000e-01 |
2.460000000000000e-07 |
2.900000001249126e-08 |
PASS |
| Force 3 (y) |
5.178619550000000e-09 |
5.206170440000000e-09 |
3.030000000000000e-11 |
-2.755088999999959e-11 |
PASS |
| Force 3 (z) |
2.306060110000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
2.306060110000000e-14 |
PASS |
| Force 4 (x) |
4.928667300000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
1.199999999923484e-07 |
PASS |
| Force 4 (y) |
-1.245878610000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
-7.140720000000145e-12 |
PASS |
| Force 4 (z) |
5.715527170000000e-15 |
0.000000000000000e+00 |
1.000000000000000e-12 |
5.715527170000000e-15 |
PASS |