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 |
-7.004666477200000e+02 |
-7.004666319500001e+02 |
1.720000000000000e-05 |
-1.576999989083561e-05 |
PASS |
| Free energy |
-7.004666477200000e+02 |
-7.004666319500001e+02 |
1.720000000000000e-05 |
-1.576999989083561e-05 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.989879044300000e+02 |
-1.989878955200000e+02 |
9.799999999999999e-06 |
-8.909999962725124e-06 |
PASS |
| Hartree energy |
-5.236158235800000e+02 |
-5.236158307700000e+02 |
7.780000000000000e-06 |
7.190000019363652e-06 |
PASS |
| Exchange energy |
-1.749451085000000e+02 |
-1.749451075800000e+02 |
1.010000000000000e-06 |
-9.199999908560130e-07 |
PASS |
| Correlation energy |
-2.425818503000000e+01 |
-2.425818494000000e+01 |
1.210000000000000e-07 |
-9.000000034120603e-08 |
PASS |
| Kinetic energy |
5.188810595400000e+02 |
5.188810514700000e+02 |
8.860000000000000e-06 |
8.070000035331759e-06 |
PASS |
| External energy |
5.901097787500000e+02 |
5.940000000000000e+02 |
2.970000000000000e+01 |
-3.890221249999968e+00 |
PASS |
| Entropy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Fermi energy |
-1.358086000000000e+00 |
-1.358085000000000e+00 |
6.790000000000000e-06 |
-9.999999999177334e-07 |
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 |
-2.301721900000000e+01 |
-2.301721800000000e+01 |
1.150000000000000e-05 |
-1.000000001027956e-06 |
PASS |
| Eigenvalue 8 |
-4.592768000000000e+00 |
-4.592766000000000e+00 |
2.300000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Eigenvalue 9 |
-8.833830000000000e-01 |
-8.833820000000000e-01 |
4.420000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 10 |
9.623090000000000e-01 |
9.623100000000000e-01 |
4.810000000000000e-04 |
-1.000000000028756e-06 |
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 |
-1.969038600000000e+01 |
-1.969038500000000e+01 |
9.850000000000001e-06 |
-1.000000001027956e-06 |
PASS |
| Eigenvalue 8 |
-7.385559000000000e+00 |
-7.385557000000000e+00 |
3.690000000000000e-05 |
-1.999999999391378e-06 |
PASS |
| Eigenvalue 9 |
-8.661190000000000e-01 |
-8.661180000000001e-01 |
4.330000000000000e-05 |
-9.999999999177334e-07 |
PASS |
| Eigenvalue 10 |
-8.661190000000000e-01 |
-8.661180000000001e-01 |
4.330000000000000e-05 |
-9.999999999177334e-07 |
PASS |
| Stress (12) |
0.000000000000000e+00 |
2.371270863000000e-16 |
1.500000000000000e-07 |
-2.371270863000000e-16 |
PASS |
| Stress (21) |
0.000000000000000e+00 |
1.939149828000000e-16 |
1.500000000000000e-07 |
-1.939149828000000e-16 |
PASS |
| Stress (11) |
4.346176855000000e+00 |
4.346177006000000e+00 |
1.990000000000000e-07 |
-1.509999991711197e-07 |
PASS |
| Stress (22) |
2.160889341000000e+00 |
2.160889398000000e+00 |
4.570000000000000e-08 |
-5.700000027530905e-08 |
FAIL |
| Force 1 (x) |
-4.928669860000000e-01 |
-4.928674200000000e-01 |
3.180000000000000e-07 |
4.339999999936062e-07 |
FAIL |
| Force 1 (y) |
4.725989630000000e-10 |
-8.650733380000000e-10 |
1.460000000000000e-09 |
1.337672301000000e-09 |
PASS |
| Force 1 (z) |
1.245965710000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.245965710000000e-14 |
PASS |
| Force 2 (x) |
4.928668670000000e-01 |
4.928675500000000e-01 |
5.200000000000000e-07 |
-6.830000000013214e-07 |
FAIL |
| Force 2 (y) |
3.852070560000000e-10 |
-6.961705660000001e-10 |
1.180000000000000e-09 |
1.081377622000000e-09 |
PASS |
| Force 2 (z) |
7.430029980000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
7.430029980000000e-14 |
PASS |
| Force 3 (x) |
-4.928667240000000e-01 |
-4.928667630000000e-01 |
1.690000000000000e-07 |
3.900000000722770e-08 |
PASS |
| Force 3 (y) |
-9.909032149999999e-10 |
2.112557240000000e-09 |
3.390000000000000e-09 |
-3.103460455000000e-09 |
PASS |
| Force 3 (z) |
-6.415914520000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-6.415914520000000e-14 |
PASS |
| Force 4 (x) |
4.928668430000000e-01 |
4.928666100000000e-01 |
2.460000000000000e-07 |
2.330000000161370e-07 |
PASS |
| Force 4 (y) |
1.330971960000000e-10 |
-5.615744520000000e-10 |
7.660000000000000e-10 |
6.946716480000001e-10 |
PASS |
| Force 4 (z) |
-2.260081170000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.260081170000000e-14 |
PASS |