Input 07-mgga.04-br89_gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
2.700000000000000e+01 |
2.700000000000000e+01 |
8.970000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.700000000000000e+01 |
2.700000000000000e+01 |
8.970000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
8.970000000000000e-14 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
8.970000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.672839929000000e+01 |
-4.672839925000000e+01 |
2.340000000000000e-07 |
-3.999999620418748e-08 |
PASS |
| Ion-ion energy |
-4.294217323000000e+01 |
-4.294217323000000e+01 |
2.150000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.444791750000000e+00 |
-4.444791560000000e+00 |
2.220000000000000e-07 |
-1.900000006216374e-07 |
PASS |
| Hartree energy |
4.246899300000000e+00 |
4.246899420000000e+00 |
2.120000000000000e-07 |
-1.200000001588819e-07 |
PASS |
| Exchange energy |
-1.298520117000000e+01 |
-1.298520122000000e+01 |
6.490000000000001e-08 |
5.000000058430487e-08 |
PASS |
| Correlation energy |
-1.784916760000000e+00 |
-1.784916760000000e+00 |
8.920000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| Kinetic energy |
3.507938581000000e+01 |
3.507938600000000e+01 |
3.600000000000000e-07 |
-1.900000015098158e-07 |
PASS |
| External energy |
-2.834239321000000e+01 |
-2.834239350000000e+01 |
4.400000000000000e-07 |
2.899999991257118e-07 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-2.667360000000000e-01 |
-2.667360000000000e-01 |
2.670000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=8 ] |
-5.273800000000000e-02 |
-5.273800000000000e-02 |
2.640000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=16 ] |
4.073520000000000e-01 |
4.073530000000000e-01 |
2.040000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue [ k=1, n=17 ] |
4.073520000000000e-01 |
4.073530000000000e-01 |
2.040000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue [ k=2, n=1 ] |
-4.401110000000000e-01 |
-4.401110000000000e-01 |
2.200000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=8 ] |
-1.043670000000000e-01 |
-1.043670000000000e-01 |
5.220000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=16 ] |
3.824370000000000e-01 |
3.824370000000000e-01 |
1.910000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=17 ] |
3.942300000000000e-01 |
3.942300000000000e-01 |
1.970000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=8, n=1 ] |
-4.048420000000000e-01 |
-4.048420000000000e-01 |
2.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=8, n=8 ] |
-8.280899999999999e-02 |
-8.280900000000001e-02 |
4.140000000000000e-05 |
1.387778780781446e-17 |
PASS |
| Eigenvalue [ k=8, n=16 ] |
4.659170000000000e-01 |
4.659170000000000e-01 |
2.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=8, n=17 ] |
4.815840000000000e-01 |
4.815870000000000e-01 |
2.410000000000000e-05 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue [ k=20,n=1 ] |
-3.728130000000000e-01 |
-3.728130000000000e-01 |
1.860000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=20,n=8 ] |
3.236000000000000e-03 |
3.236000000000000e-03 |
1.620000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=20,n=16 ] |
4.843900000000000e-01 |
4.843910000000000e-01 |
2.420000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue [ k=20,n=17 ] |
4.843900000000000e-01 |
4.843910000000000e-01 |
2.420000000000000e-05 |
-1.000000000028756e-06 |
PASS |