Input 18-TiO2.01-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 |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
6.000000000000000e+00 |
6.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
1.360000000000000e+02 |
1.360000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.848031280400000e+02 |
-1.848031270800000e+02 |
1.570000000000000e-06 |
-9.599999941656279e-07 |
PASS |
| Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.792210097000000e+01 |
-2.792210072000000e+01 |
3.360000000000000e-07 |
-2.499999993688107e-07 |
PASS |
| Hartree energy |
4.244778755000000e+01 |
4.244778686000000e+01 |
1.190000000000000e-06 |
6.900000002474371e-07 |
PASS |
| Exchange energy |
-3.164526579000000e+01 |
-3.164526590000000e+01 |
1.580000000000000e-06 |
1.100000019960135e-07 |
PASS |
| Correlation energy |
-2.261704810000000e+00 |
-2.261704820000000e+00 |
1.130000000000000e-07 |
1.000000038331450e-08 |
PASS |
| Kinetic energy |
8.862086230000000e+01 |
8.862086204000001e+01 |
4.430000000000000e-07 |
2.599999930907870e-07 |
PASS |
| External energy |
-1.632512136300000e+02 |
-1.632512125600000e+02 |
1.960000000000000e-06 |
-1.069999996161641e-06 |
PASS |
| Direct gap |
4.160000000000000e-02 |
4.160000000000000e-02 |
2.080000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Indirect gap |
4.160000000000000e-02 |
4.160000000000000e-02 |
2.080000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Two-body (vvvv) Re |
6.217579121349000e-02 |
6.217581449822000e-02 |
4.310000000000000e-08 |
-2.328472999829634e-08 |
PASS |
| Two-body (vvvv) Im |
1.529684629641000e-18 |
0.000000000000000e+00 |
1.000000000000000e-04 |
1.529684629641000e-18 |
PASS |
| Two-body (cccc) Re |
1.278353245866000e+00 |
1.278353329882000e+00 |
2.440000000000000e-07 |
-8.401599993490549e-08 |
PASS |
| Two-body (cccc) Im |
6.637733688364000e-19 |
0.000000000000000e+00 |
1.000000000000000e-08 |
6.637733688364000e-19 |
PASS |
| Two-body (vvcc) Re |
2.098270016938000e-16 |
0.000000000000000e+00 |
1.000000000000000e-08 |
2.098270016938000e-16 |
PASS |
| Two-body (vvcc) Re |
1.262779501173000e-20 |
0.000000000000000e+00 |
1.000000000000000e-08 |
1.262779501173000e-20 |
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 |
-2.029017000000000e+00 |
-2.029017000000000e+00 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.019976000000000e+00 |
-2.019976000000000e+00 |
1.010000000000000e-05 |
-4.440892098500626e-16 |
PASS |
| Eigenvalue 4 |
-1.174901000000000e+00 |
-1.174900000000000e+00 |
5.870000000000000e-04 |
-9.999999999177334e-07 |
PASS |
| Eigenvalue 5 |
-1.166678000000000e+00 |
-1.166679000000000e+00 |
5.830000000000000e-06 |
9.999999999177334e-07 |
PASS |