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 |
-1.848012697000000e+02 |
-1.848012686600000e+02 |
5.000000000000000e-06 |
-1.040000029206567e-06 |
PASS |
Ion-ion energy |
-1.187135925100000e+02 |
-1.187135925100000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
Eigenvalues sum |
-2.792153077000000e+01 |
-2.792153118000000e+01 |
4.070000000000000e-06 |
4.099999983964153e-07 |
PASS |
Hartree energy |
4.244572643000000e+01 |
4.244572722000000e+01 |
2.880000000000000e-06 |
-7.900000014160469e-07 |
PASS |
Exchange energy |
-3.164498177000000e+01 |
-3.164498139000000e+01 |
1.500000000000000e-06 |
-3.800000030196315e-07 |
PASS |
Correlation energy |
-2.261698240000000e+00 |
-2.261698240000000e+00 |
1.130000000000000e-07 |
0.000000000000000e+00 |
PASS |
Kinetic energy |
8.861479198000001e+01 |
8.861479059000000e+01 |
4.480000000000000e-06 |
1.390000008427705e-06 |
PASS |
External energy |
-1.632415150800000e+02 |
-1.632415143850000e+02 |
4.830000000000000e-06 |
-6.949999828975706e-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 |
6.217236381991000e-02 |
6.217235811046500e-02 |
1.110000000000000e-07 |
5.709445000112723e-09 |
PASS |
Two-body (vvvv) Im |
1.957763798066000e-18 |
0.000000000000000e+00 |
1.000000000000000e-04 |
1.957763798066000e-18 |
PASS |
Two-body (cccc) Re |
1.278316620771000e+00 |
1.278316599210000e+00 |
3.450000000000000e-07 |
2.156099987438154e-08 |
PASS |
Two-body (cccc) Im |
1.071036807046000e-18 |
0.000000000000000e+00 |
1.000000000000000e-08 |
1.071036807046000e-18 |
PASS |
Two-body (vvcc) Re |
-9.357620016819999e-18 |
0.000000000000000e+00 |
1.000000000000000e-08 |
-9.357620016819999e-18 |
PASS |
Two-body (vvcc) Re |
2.974406511140000e-20 |
0.000000000000000e+00 |
1.000000000000000e-08 |
2.974406511140000e-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 |