Input 26-Na.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
9.000000000000000e+00 |
9.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
9.000000000000000e+00 |
9.000000000000000e+00 |
1.000000000000000e-01 |
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 |
-2.419986600000000e-01 |
-2.419986600000000e-01 |
1.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.750122200000000e-01 |
-1.750122200000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.033703600000000e-01 |
-1.033703600000000e-01 |
5.170000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.776600000000000e-04 |
5.776600000000000e-04 |
2.890000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-9.467187000000001e-02 |
-9.467187000000001e-02 |
4.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-2.884025000000000e-02 |
-2.886214000000000e-02 |
1.000000000000000e-04 |
2.189000000000010e-05 |
PASS |
| Kinetic energy |
3.583232000000000e-02 |
3.583232000000000e-02 |
1.790000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
2.011570000000000e-02 |
2.011570000000000e-02 |
1.010000000000000e-06 |
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 |
-1.303870000000000e-01 |
-1.303180000000000e-01 |
1.000000000000000e-04 |
-6.900000000001349e-05 |
PASS |
| k-point 2 (x) |
3.333330000000000e-01 |
3.333330000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
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 |
-9.565100000000000e-02 |
-9.558800000000001e-02 |
1.000000000000000e-04 |
-6.299999999999362e-05 |
PASS |
| k-point 3 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 3 (y) |
3.333330000000000e-01 |
3.333330000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 3 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-9.565100000000000e-02 |
-9.558800000000001e-02 |
1.000000000000000e-04 |
-6.299999999999362e-05 |
PASS |