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 |
-2.296598498000000e+01 |
-2.296598498000000e+01 |
1.150000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-8.465626719999999e+00 |
-8.465626719999999e+00 |
4.230000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.962864510000000e+00 |
-3.962864510000000e+00 |
3.960000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Hartree energy |
1.174760273000000e+01 |
1.174760273000000e+01 |
5.870000000000000e-08 |
1.776356839400250e-15 |
PASS |
| Exchange energy |
-3.457223420000000e+00 |
-3.457223420000000e+00 |
1.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.527498200000000e-01 |
-4.527498200000000e-01 |
2.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
9.708660560000000e+00 |
9.708660560000000e+00 |
9.710000000000000e-14 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.204664832000000e+01 |
-3.204664832000000e+01 |
3.200000000000000e-13 |
-7.105427357601002e-15 |
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 |
-9.270160000000000e-01 |
-9.270160000000000e-01 |
4.640000000000000e-05 |
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 |
-9.270080000000001e-01 |
-9.270080000000001e-01 |
4.640000000000000e-05 |
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 |
-9.270080000000001e-01 |
-9.270080000000001e-01 |
4.640000000000000e-05 |
0.000000000000000e+00 |
PASS |