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 |
-1.848012681400000e+02 |
-1.848012686600000e+02 |
5.000000000000000e-06 |
5.199999861815741e-07 |
PASS |
| Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.792153004000000e+01 |
-2.792153118000000e+01 |
3.650000000000000e-06 |
1.139999998400754e-06 |
PASS |
| Hartree energy |
4.244572560000000e+01 |
4.244572722000000e+01 |
2.880000000000000e-06 |
-1.619999999036281e-06 |
PASS |
| Exchange energy |
-3.164498175000000e+01 |
-3.164498139000000e+01 |
1.500000000000000e-06 |
-3.600000013648241e-07 |
PASS |
| Correlation energy |
-2.261698240000000e+00 |
-2.261698240000000e+00 |
1.130000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.861479131000000e+01 |
8.861479059000000e+01 |
4.480000000000000e-06 |
7.200000027296483e-07 |
PASS |
| External energy |
-1.632415136000000e+02 |
-1.632415143850000e+02 |
4.830000000000000e-06 |
7.850000258713408e-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 |
6.217237348560000e-02 |
6.217235811046500e-02 |
1.110000000000000e-07 |
1.537513499849652e-08 |
PASS |
| Two-body (vvvv) Im |
2.731250332253000e-18 |
0.000000000000000e+00 |
1.000000000000000e-04 |
2.731250332253000e-18 |
PASS |
| Two-body (cccc) Re |
1.278316613788000e+00 |
1.278316599210000e+00 |
3.020000000000000e-07 |
1.457799991833042e-08 |
PASS |
| Two-body (cccc) Im |
4.232002705848000e-19 |
0.000000000000000e+00 |
1.000000000000000e-08 |
4.232002705848000e-19 |
PASS |
| Two-body (vvcc) Re |
-5.759848969929000e-17 |
0.000000000000000e+00 |
1.000000000000000e-08 |
-5.759848969929000e-17 |
PASS |
| Two-body (vvcc) Re |
1.913639485769000e-20 |
0.000000000000000e+00 |
1.000000000000000e-08 |
1.913639485769000e-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 |
-2.028988000000000e+00 |
-2.028988000000000e+00 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.019958000000000e+00 |
-2.019958000000000e+00 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.174861000000000e+00 |
-1.174860000000000e+00 |
5.870000000000000e-06 |
-9.999999999177334e-07 |
PASS |
| Eigenvalue 5 |
-1.166665000000000e+00 |
-1.166665000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |