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 |
-1.156028163000000e+01 |
-1.156028264000000e+01 |
5.780000000000000e-08 |
1.010000000079003e-06 |
FAIL |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Eigenvalues sum |
-4.187668340000000e+00 |
-4.187673730000000e+00 |
2.090000000000000e-07 |
5.390000000105033e-06 |
FAIL |
| Hartree energy |
-1.122754023000000e+01 |
-1.122754400000000e+01 |
5.610000000000000e-08 |
3.769999999292395e-06 |
FAIL |
| Exchange energy |
-3.187211080000000e+00 |
-3.187210870000000e+00 |
1.590000000000000e-07 |
-2.099999996119095e-07 |
FAIL |
| Correlation energy |
-4.390452000000000e-01 |
-4.390451800000000e-01 |
2.200000000000000e-07 |
-2.000000004498403e-08 |
PASS |
| Kinetic energy |
8.469848740000000e+00 |
8.469848790000000e+00 |
4.230000000000000e-07 |
-5.000000058430487e-08 |
PASS |
| External energy |
1.462379394000000e+01 |
1.462379714000000e+01 |
7.310000000000000e-08 |
-3.200000000092018e-06 |
FAIL |
| Eigenvalue [ k=1, n=1 ] |
-9.218320000000000e-01 |
-9.218450000000000e-01 |
4.610000000000000e-05 |
1.300000000004076e-05 |
PASS |
| Eigenvalue [ k=2, n=1 ] |
-8.239980000000000e-01 |
-8.240030000000000e-01 |
4.120000000000000e-05 |
5.000000000032756e-06 |
PASS |