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 |
-1.848031286300000e+02 |
-1.848031270800000e+02 |
1.570000000000000e-06 |
-1.550000007455310e-06 |
PASS |
| Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.792210104000000e+01 |
-2.792210072000000e+01 |
3.360000000000000e-07 |
-3.200000016079230e-07 |
PASS |
| Hartree energy |
4.244778805000000e+01 |
4.244778686000000e+01 |
1.190000000000000e-06 |
1.189999998985058e-06 |
PASS |
| Exchange energy |
-3.164526567000000e+01 |
-3.164526590000000e+01 |
1.580000000000000e-06 |
2.300000012667169e-07 |
PASS |
| Correlation energy |
-2.261704820000000e+00 |
-2.261704820000000e+00 |
1.130000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Kinetic energy |
8.862086241000000e+01 |
8.862086204000001e+01 |
4.430000000000000e-07 |
3.699999950868005e-07 |
PASS |
| External energy |
-1.632512143600000e+02 |
-1.632512125600000e+02 |
1.960000000000000e-06 |
-1.800000006824121e-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 |
6.217577796170000e-02 |
6.217581449822000e-02 |
4.310000000000000e-08 |
-3.653651999696583e-08 |
PASS |
| Two-body (vvvv) Im |
1.657553972612000e-18 |
0.000000000000000e+00 |
1.000000000000000e-04 |
1.657553972612000e-18 |
PASS |
| Two-body (cccc) Re |
1.278353167786000e+00 |
1.278353329882000e+00 |
2.440000000000000e-07 |
-1.620959999559801e-07 |
PASS |
| Two-body (cccc) Im |
2.358459373043000e-19 |
0.000000000000000e+00 |
1.000000000000000e-08 |
2.358459373043000e-19 |
PASS |
| Two-body (vvcc) Re |
-1.802618968796000e-16 |
0.000000000000000e+00 |
1.000000000000000e-08 |
-1.802618968796000e-16 |
PASS |
| Two-body (vvcc) Re |
-3.166015451053000e-20 |
0.000000000000000e+00 |
1.000000000000000e-08 |
-3.166015451053000e-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 |
-1.166679000000000e+00 |
-1.166679000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |