Input 18-TiO2.02-gs_kerker.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
6.000000000000000e+00 |
6.000000000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Space group |
1.360000000000000e+02 |
1.360000000000000e+02 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
8.000000000000000e+00 |
8.000000000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.840216667700000e+02 |
-1.840216667800000e+02 |
1.100000000000000e-07 |
1.000000793283107e-08 |
PASS |
| Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
1.190000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.796739896000000e+01 |
-2.796739896000000e+01 |
1.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.172762507000000e+01 |
4.172762507000000e+01 |
2.090000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.132403023000000e+01 |
-3.132403024000000e+01 |
1.570000000000000e-07 |
9.999997274690031e-09 |
PASS |
| Correlation energy |
-2.266897770000000e+00 |
-2.266897770000000e+00 |
1.130000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.655732743999999e+01 |
8.655732751000001e+01 |
4.330000000000000e-07 |
-7.000001289725333e-08 |
PASS |
| External energy |
-1.600020995000000e+02 |
-1.600000000000000e+02 |
8.000000000000000e+01 |
-2.099500000014132e-03 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.700000000000001e-06 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.700000000000001e-06 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.700000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.003791000000000e+00 |
-2.003791000000000e+00 |
1.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-1.994046000000000e+00 |
-1.994046000000000e+00 |
9.969999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.213804000000000e+00 |
-1.213804000000000e+00 |
6.070000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-1.208434000000000e+00 |
-1.208434000000000e+00 |
6.040000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Direct gap |
5.240000000000000e-02 |
5.240000000000000e-02 |
5.060000000000000e-17 |
0.000000000000000e+00 |
PASS |
| Indirect gap |
2.040000000000000e-02 |
2.040000000000000e-02 |
1.020000000000000e-03 |
0.000000000000000e+00 |
PASS |