Input 26-Na.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
2.700000000000000e+01 |
2.700000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.700000000000000e+01 |
2.700000000000000e+01 |
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 |
-2.201662500000000e-01 |
-2.201658700000000e-01 |
1.000000000000000e-04 |
-3.799999999942738e-07 |
PASS |
| Ion-ion energy |
-1.750122200000000e-01 |
-1.750122200000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.147730000000000e-02 |
-8.147685000000000e-02 |
1.000000000000000e-04 |
-4.499999999990623e-07 |
PASS |
| Hartree energy |
6.905200000000000e-04 |
6.905400000000000e-04 |
1.000000000000000e-04 |
-1.999999999998964e-08 |
PASS |
| Exchange energy |
-9.482235000000000e-02 |
-9.482220000000000e-02 |
1.000000000000000e-04 |
-1.500000000043133e-07 |
PASS |
| Correlation energy |
-2.886216000000000e-02 |
-2.886214000000000e-02 |
1.000000000000000e-04 |
-1.999999999988122e-08 |
PASS |
| Kinetic energy |
5.851186000000000e-02 |
5.850904000000000e-02 |
1.000000000000000e-04 |
2.820000000000600e-06 |
PASS |
| External energy |
1.932809000000000e-02 |
1.933110000000000e-02 |
1.000000000000000e-04 |
-3.010000000001206e-06 |
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 |
-1.303190000000000e-01 |
-1.303180000000000e-01 |
1.000000000000000e-04 |
-1.000000000001000e-06 |
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 |
-9.558800000000001e-02 |
-9.558800000000001e-02 |
1.000000000000000e-04 |
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) |
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 |
-9.558800000000001e-02 |
-9.558800000000001e-02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |