Input 12-boron_nitride.02-gs_gamma.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Space group |
1.870000000000000e+02 |
1.870000000000000e+02 |
1.000000000000000e-12 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.922673977400000e+02 |
-6.922673977500000e+02 |
3.460000000000000e-07 |
1.000000793283107e-08 |
PASS |
| Free energy |
-6.922673977400000e+02 |
-6.922673977500000e+02 |
3.460000000000000e-07 |
1.000000793283107e-08 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.899844347000000e+02 |
-1.899844346900000e+02 |
9.500000000000000e-08 |
-1.000000793283107e-08 |
PASS |
| Hartree energy |
-5.224783993600000e+02 |
-5.224783993300000e+02 |
2.610000000000000e-07 |
-3.000002379849320e-08 |
PASS |
| Exchange energy |
-1.759392933600000e+02 |
-1.759392933700000e+02 |
8.799999999999999e-08 |
1.000000793283107e-08 |
PASS |
| Correlation energy |
-2.429900813000000e+01 |
-2.429900813000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.365012321600000e+02 |
5.365012322100000e+02 |
2.680000000000000e-07 |
-5.000003966415534e-08 |
PASS |
| External energy |
5.805864562199999e+02 |
5.805864561600000e+02 |
2.900000000000000e-07 |
5.999993391014868e-08 |
PASS |
| Entropy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Fermi energy |
-2.058250000000000e+00 |
-2.058250000000000e+00 |
1.030000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.030000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.030000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.030000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.296159400000000e+01 |
-2.296159400000000e+01 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-4.245723000000000e+00 |
-4.245723000000000e+00 |
2.120000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-1.138991000000000e+00 |
-1.138991000000000e+00 |
5.690000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
8.828859999999999e-01 |
8.828859999999999e-01 |
4.410000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
5.733781040000000e+00 |
5.733781040000000e+00 |
2.870000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
3.263602300000000e-09 |
3.263586100000000e-09 |
2.250000000000000e-14 |
1.620000000020101e-14 |
PASS |
| Force 1 (z) |
-7.165382540000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-7.165382540000000e-14 |
PASS |
| Force 2 (x) |
-5.733781020000000e+00 |
-5.733781019999999e+00 |
2.870000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Force 2 (y) |
2.849886390000000e-09 |
2.849895800000000e-09 |
3.680000000000000e-14 |
-9.410000000352660e-15 |
PASS |
| Force 2 (z) |
2.935001390000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
2.935001390000000e-13 |
PASS |
| Force 3 (x) |
5.733781030000000e+00 |
5.733781030000000e+00 |
2.870000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 3 (y) |
-7.840445060000000e-09 |
-7.840448940000000e-09 |
2.250000000000000e-14 |
3.879999999913344e-15 |
PASS |
| Force 3 (z) |
6.097385300000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
6.097385300000000e-14 |
PASS |
| Force 4 (x) |
-5.733781040000000e+00 |
-5.733781049999999e+00 |
2.870000000000000e-07 |
9.999999051046871e-09 |
PASS |
| Force 4 (y) |
1.726956370000000e-09 |
1.726962830000000e-09 |
1.970000000000000e-14 |
-6.460000000032670e-15 |
PASS |
| Force 4 (z) |
-6.161311150000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-6.161311150000000e-14 |
PASS |