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 |
-1.848012710500000e+02 |
-1.848012686600000e+02 |
5.000000000000000e-06 |
-2.390000020113803e-06 |
PASS |
Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
Eigenvalues sum |
-2.792153238000000e+01 |
-2.792153118000000e+01 |
4.070000000000000e-06 |
-1.199999999812462e-06 |
PASS |
Hartree energy |
4.244572635000000e+01 |
4.244572722000000e+01 |
2.880000000000000e-06 |
-8.700000009298492e-07 |
PASS |
Exchange energy |
-3.164498260000000e+01 |
-3.164498139000000e+01 |
1.500000000000000e-06 |
-1.210000000639866e-06 |
PASS |
Correlation energy |
-2.261698210000000e+00 |
-2.261698240000000e+00 |
1.130000000000000e-07 |
2.999999981767587e-08 |
PASS |
Kinetic energy |
8.861479412000000e+01 |
8.861479059000000e+01 |
4.480000000000000e-06 |
3.530000000750988e-06 |
PASS |
External energy |
-1.632415163500000e+02 |
-1.632415143850000e+02 |
4.830000000000000e-06 |
-1.964999995607286e-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 |
6.217238680001000e-02 |
6.217235811046500e-02 |
1.110000000000000e-07 |
2.868954499662957e-08 |
PASS |
Two-body (vvvv) Im |
1.843326736816000e-18 |
0.000000000000000e+00 |
1.000000000000000e-04 |
1.843326736816000e-18 |
PASS |
Two-body (cccc) Re |
1.278316746409000e+00 |
1.278316599210000e+00 |
3.450000000000000e-07 |
1.471989998780288e-07 |
PASS |
Two-body (cccc) Im |
1.017326465975000e-18 |
0.000000000000000e+00 |
1.000000000000000e-08 |
1.017326465975000e-18 |
PASS |
Two-body (vvcc) Re |
1.692642879157000e-16 |
0.000000000000000e+00 |
1.000000000000000e-08 |
1.692642879157000e-16 |
PASS |
Two-body (vvcc) Re |
-3.788962404631000e-21 |
0.000000000000000e+00 |
1.000000000000000e-08 |
-3.788962404631000e-21 |
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 |
-1.174860000000000e+00 |
-1.174860000000000e+00 |
5.870000000000000e-06 |
0.000000000000000e+00 |
PASS |
Eigenvalue 5 |
-1.166665000000000e+00 |
-1.166665000000000e+00 |
5.830000000000000e-06 |
0.000000000000000e+00 |
PASS |