Input 07-mgga.05-br89_primitive.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
9.000000000000000e+00 |
9.000000000000000e+00 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
9.000000000000000e+00 |
9.000000000000000e+00 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Space group |
1.910000000000000e+02 |
1.910000000000000e+02 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
1.200000000000000e+01 |
1.200000000000000e+01 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.156017760000000e+01 |
-1.156017760500000e+01 |
1.650000000000000e-08 |
5.000000413701855e-09 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Eigenvalues sum |
-4.187494710000000e+00 |
-4.187494730000000e+00 |
2.090000000000000e-07 |
1.999999987845058e-08 |
PASS |
| Hartree energy |
-1.122747131000000e+01 |
-1.122747130000000e+01 |
5.610000000000000e-08 |
-1.000000082740371e-08 |
PASS |
| Exchange energy |
-3.187185290000000e+00 |
-3.187185290000000e+00 |
1.590000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Correlation energy |
-4.390447300000000e-01 |
-4.390447300000000e-01 |
2.200000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.469179329999999e+00 |
8.469179329999999e+00 |
4.230000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
1.462447291000000e+01 |
1.462447291000000e+01 |
7.310000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-9.218450000000000e-01 |
-9.218450000000000e-01 |
4.610000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=1 ] |
-8.240030000000000e-01 |
-8.240030000000000e-01 |
4.120000000000000e-05 |
0.000000000000000e+00 |
PASS |