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 |
-1.848031284300000e+02 |
-1.848031280000000e+02 |
1.210000000000000e-06 |
-4.299999716295133e-07 |
PASS |
| Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.792210096000000e+01 |
-2.792210084000000e+01 |
2.860000000000000e-07 |
-1.199999992707035e-07 |
PASS |
| Hartree energy |
4.244778793000000e+01 |
4.244778760000000e+01 |
9.680000000000001e-07 |
3.299999988826130e-07 |
PASS |
| Exchange energy |
-3.164526570000000e+01 |
-3.164526574000000e+01 |
1.580000000000000e-07 |
3.999999975690116e-08 |
PASS |
| Correlation energy |
-2.261704820000000e+00 |
-2.261704820000000e+00 |
1.130000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Kinetic energy |
8.862086235000000e+01 |
8.862086218000000e+01 |
5.060000000000000e-07 |
1.699999927495810e-07 |
PASS |
| External energy |
-1.632512141500000e+02 |
-1.632512136200000e+02 |
1.540000000000000e-06 |
-5.299999941144051e-07 |
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 |
6.217578084733000e-02 |
6.217578754592500e-02 |
2.680000000000000e-08 |
-6.698595005072416e-09 |
PASS |
| Two-body (vvvv) Im |
1.965252908521000e-18 |
0.000000000000000e+00 |
1.000000000000000e-04 |
1.965252908521000e-18 |
PASS |
| Two-body (cccc) Re |
1.278353139744000e+00 |
1.278353201130000e+00 |
1.510000000000000e-07 |
-6.138600006089234e-08 |
PASS |
| Two-body (cccc) Im |
1.104261894555000e-18 |
0.000000000000000e+00 |
1.000000000000000e-08 |
1.104261894555000e-18 |
PASS |
| Two-body (vvcc) Re |
6.415766355683000e-17 |
0.000000000000000e+00 |
1.000000000000000e-08 |
6.415766355683000e-17 |
PASS |
| Two-body (vvcc) Re |
-1.724030877857000e-20 |
0.000000000000000e+00 |
1.000000000000000e-08 |
-1.724030877857000e-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 |