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 |
-7.004666170600000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
1.500000053056283e-07 |
PASS |
| Free energy |
-7.004666170600000e+02 |
-7.004666172100000e+02 |
1.210000000000000e-06 |
1.500000053056283e-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 |
-5.236158373200000e+02 |
-5.236158373600000e+02 |
8.630000000000000e-07 |
4.000003173132427e-08 |
PASS |
| Exchange energy |
-1.749451067700000e+02 |
-1.749451067600000e+02 |
1.430000000000000e-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 |
5.901098057000000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890194299999962e+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) |
4.420457436000000e-17 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-1.929225119400000e-16 |
PASS |
| Stress (21) |
5.713196612000000e-16 |
1.939149828000000e-16 |
1.500000000000000e-07 |
3.774046784000000e-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 |
1.540000000000000e-08 |
1.499999990883794e-08 |
PASS |
| Force 1 (x) |
-4.928676300000000e-01 |
-4.928675130000000e-01 |
3.100000000000000e-07 |
-1.170000000216831e-07 |
PASS |
| Force 1 (y) |
-2.171832050000000e-09 |
-2.157790290000000e-09 |
4.300000000000000e-11 |
-1.404176000000007e-11 |
PASS |
| Force 1 (z) |
-7.859566540000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-7.859566540000000e-14 |
PASS |
| Force 2 (x) |
4.928677640000000e-01 |
4.928676640000000e-01 |
3.710000000000000e-07 |
1.000000000028756e-07 |
PASS |
| Force 2 (y) |
-1.761087500000000e-09 |
-1.748721390000000e-09 |
2.890000000000000e-11 |
-1.236610999999987e-11 |
PASS |
| Force 2 (z) |
-1.832117280000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.832117280000000e-13 |
PASS |
| Force 3 (x) |
-4.928668600000000e-01 |
-4.928667390000000e-01 |
1.710000000000000e-07 |
-1.210000000195777e-07 |
PASS |
| Force 3 (y) |
5.178901190000000e-09 |
5.145920740000000e-09 |
6.750000000000000e-11 |
3.298044999999975e-11 |
PASS |
| Force 3 (z) |
3.443083830000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
3.443083830000000e-14 |
PASS |
| Force 4 (x) |
4.928667260000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
1.159999999944539e-07 |
PASS |
| Force 4 (y) |
-1.245981640000000e-09 |
-1.238737890000000e-09 |
2.210000000000000e-11 |
-7.243750000000025e-12 |
PASS |
| Force 4 (z) |
-2.592724050000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.592724050000000e-13 |
PASS |