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 |
-2.331763403000000e+01 |
-2.331763403000000e+01 |
1.170000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-8.389026100000001e+00 |
-8.389026100000001e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.082377630000000e+00 |
-4.082377630000000e+00 |
2.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.205973238000000e+01 |
1.205973238000000e+01 |
6.030000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.468089570000000e+00 |
-3.468089570000000e+00 |
1.730000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Correlation energy |
-4.494408300000000e-01 |
-4.494408200000000e-01 |
2.250000000000000e-07 |
-9.999999994736442e-09 |
PASS |
| Kinetic energy |
1.650426649000000e+01 |
1.650426649000000e+01 |
8.250000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.957507641000000e+01 |
-3.957507641000000e+01 |
1.980000000000000e-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 |
-1.087226000000000e+00 |
-1.087226000000000e+00 |
5.440000000000000e-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 |
-1.087223000000000e+00 |
-1.087223000000000e+00 |
5.440000000000000e-06 |
-2.220446049250313e-16 |
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 |
-1.087223000000000e+00 |
-1.087223000000000e+00 |
5.440000000000000e-06 |
-2.220446049250313e-16 |
PASS |