Input 27-Ar.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.210000000000000e+02 |
2.210000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.800000000000000e+01 |
4.800000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.384521606000000e+01 |
-2.384521606000000e+01 |
1.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-8.465626719999999e+00 |
-8.465626719999999e+00 |
4.230000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.105399950000000e+00 |
-4.105399950000000e+00 |
2.050000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.252936173000000e+01 |
1.252936173000000e+01 |
6.260000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.592369080000000e+00 |
-3.592369080000000e+00 |
1.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.525359200000000e-01 |
-4.525359200000000e-01 |
2.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.819652461000000e+01 |
1.819652461000000e+01 |
9.099999999999999e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-4.206057068000000e+01 |
-4.206057068000000e+01 |
2.100000000000000e-07 |
0.000000000000000e+00 |
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 |
-1.157489000000000e+00 |
-1.157489000000000e+00 |
5.790000000000000e-06 |
0.000000000000000e+00 |
PASS |
| k-point 2 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.157488000000000e+00 |
-1.157488000000000e+00 |
5.790000000000000e-06 |
0.000000000000000e+00 |
PASS |
| k-point 3 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 3 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 3 (z) |
5.000000000000000e-01 |
5.000000000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.157488000000000e+00 |
-1.157488000000000e+00 |
5.790000000000000e-06 |
0.000000000000000e+00 |
PASS |