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 |
-1.840251575000000e+02 |
-1.840251507400000e+02 |
2.910000000000000e-05 |
-6.759999990890719e-06 |
PASS |
| Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
1.190000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.796904250000000e+01 |
-2.796903590000000e+01 |
1.110000000000000e-05 |
-6.599999998968542e-06 |
PASS |
| Hartree energy |
4.172936840000000e+01 |
4.172936816000000e+01 |
1.910000000000000e-05 |
2.399999985414070e-07 |
PASS |
| Exchange energy |
-3.132496933000000e+01 |
-3.132496871000000e+01 |
9.870000000000000e-06 |
-6.199999980083248e-07 |
PASS |
| Correlation energy |
-2.266896490000000e+00 |
-2.266896520000000e+00 |
5.390000000000000e-07 |
2.999999981767587e-08 |
PASS |
| Kinetic energy |
8.656109024000000e+01 |
8.656108048999999e+01 |
1.620000000000000e-05 |
9.750000003805326e-06 |
PASS |
| External energy |
-1.600101584800000e+02 |
-1.600101476300000e+02 |
2.150000000000000e-05 |
-1.084999999534375e-05 |
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 |
-2.003844000000000e+00 |
-2.003844000000000e+00 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-1.994088000000000e+00 |
-1.994088000000000e+00 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.213859000000000e+00 |
-1.213859000000000e+00 |
5.870000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-1.208490000000000e+00 |
-1.208490000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Direct gap |
5.240000000000000e-02 |
5.240000000000000e-02 |
5.060000000000000e-17 |
0.000000000000000e+00 |
PASS |
| Indirect gap |
2.050000000000000e-02 |
2.050000000000000e-02 |
5.060000000000000e-17 |
0.000000000000000e+00 |
PASS |