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 |
-1.156028264000000e+01 |
-1.156028243000000e+01 |
2.310000000000000e-07 |
-2.099999996119095e-07 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Eigenvalues sum |
-4.187673720000000e+00 |
-4.187672215000000e+00 |
1.670000000000000e-06 |
-1.505000000179280e-06 |
PASS |
| Hartree energy |
-1.122754401000000e+01 |
-1.122754400000000e+01 |
5.610000000000000e-06 |
-1.000000082740371e-08 |
PASS |
| Exchange energy |
-3.187210870000000e+00 |
-3.187210870000000e+00 |
1.590000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Correlation energy |
-4.390451800000000e-01 |
-4.390451800000000e-01 |
2.200000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.469848790000000e+00 |
8.469848720000000e+00 |
7.700000000000000e-08 |
7.000000046275545e-08 |
PASS |
| External energy |
1.462379714000000e+01 |
1.462379582000000e+01 |
1.470000000000000e-06 |
1.320000000859523e-06 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-9.218320000000000e-01 |
-9.218450000000000e-01 |
4.610000000000000e-05 |
1.300000000004076e-05 |
PASS |
| Eigenvalue [ k=2, n=1 ] |
-8.239990000000000e-01 |
-8.240030000000000e-01 |
4.120000000000000e-05 |
4.000000000004000e-06 |
PASS |