Input 12-boron_nitride.02-gs_gamma.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Space group |
1.870000000000000e+02 |
1.870000000000000e+02 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.922656888400001e+02 |
-6.922656888399999e+02 |
3.460000000000000e-07 |
-1.136868377216160e-13 |
PASS |
| Free energy |
-6.922656888400001e+02 |
-6.922656888399999e+02 |
3.460000000000000e-07 |
-1.136868377216160e-13 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.899884950400000e+02 |
-1.899884950400000e+02 |
9.500000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
-5.224848078700001e+02 |
-5.224848078699999e+02 |
2.610000000000000e-07 |
-1.136868377216160e-13 |
PASS |
| Exchange energy |
-1.759373958900000e+02 |
-1.759373958900000e+02 |
8.799999999999999e-08 |
-2.842170943040401e-14 |
PASS |
| Correlation energy |
-2.429888982000000e+01 |
-2.429888982000000e+01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.364722101200000e+02 |
5.364722101200000e+02 |
2.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
5.806215849500001e+02 |
5.806215849500001e+02 |
2.900000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Entropy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Fermi energy |
-2.058246000000000e+00 |
-2.058246000000000e+00 |
1.030000000000000e-05 |
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 |
-2.296271800000000e+01 |
-2.296271800000000e+01 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-4.241793000000000e+00 |
-4.241792999999999e+00 |
2.120000000000000e-05 |
-8.881784197001252e-16 |
PASS |
| Eigenvalue 9 |
-1.145724000000000e+00 |
-1.145724000000000e+00 |
5.730000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
8.830510000000000e-01 |
8.830510000000000e-01 |
4.420000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
5.713293090000000e+00 |
5.713293090000001e+00 |
2.860000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Force 1 (y) |
3.628963110000000e-09 |
3.628956300000000e-09 |
3.010000000000000e-14 |
6.809999999523854e-15 |
PASS |
| Force 1 (z) |
3.531033930000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
3.531033930000000e-14 |
PASS |
| Force 2 (x) |
-5.713293040000000e+00 |
-5.713293040000000e+00 |
2.860000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
3.168875390000000e-09 |
3.168873520000000e-09 |
3.690000000000000e-14 |
1.869999999851640e-15 |
PASS |
| Force 2 (z) |
-2.209933780000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.209933780000000e-13 |
PASS |
| Force 3 (x) |
5.713293090000000e+00 |
5.713293090000001e+00 |
2.860000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Force 3 (y) |
-8.667717650000000e-09 |
-8.667721000000001e-09 |
4.330000000000000e-14 |
3.350000000240703e-15 |
PASS |
| Force 3 (z) |
7.957082680000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
7.957082680000000e-14 |
PASS |
| Force 4 (x) |
-5.713293150000000e+00 |
-5.713293149999999e+00 |
2.860000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Force 4 (y) |
1.869879150000000e-09 |
1.869882390000000e-09 |
3.780000000000000e-14 |
-3.239999999957484e-15 |
PASS |
| Force 4 (z) |
1.061122120000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.061122120000000e-13 |
PASS |