| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
3.000000000000000e+00 |
3.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.290000000000000e+02 |
2.290000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.800000000000000e+01 |
4.800000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-5.362608270000000e+00 |
-5.362608270000000e+00 |
2.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-6.567578130000000e+00 |
-6.567578130000000e+00 |
3.280000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
8.083990400000000e-01 |
8.083990400000000e-01 |
4.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.384904000000000e-02 |
6.384904000000001e-02 |
3.190000000000000e-07 |
-1.387778780781446e-17 |
PASS |
| Exchange energy |
-1.279080330000000e+00 |
-1.279080330000000e+00 |
6.400000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-2.358682800000000e-01 |
-2.358682800000000e-01 |
1.180000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.300647070000000e+00 |
2.300647070000000e+00 |
1.150000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
3.554223600000000e-01 |
3.554223600000000e-01 |
1.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.645080000000000e-01 |
-2.645080000000000e-01 |
1.320000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.645080000000000e-01 |
-2.645080000000000e-01 |
1.320000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
5.845260000000000e-01 |
5.845260000000000e-01 |
2.920000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
7.632679999999999e-01 |
7.632679999999999e-01 |
3.820000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| x current sp 1 |
-1.465985016171980e-03 |
-1.465985016205060e-03 |
7.450000000000000e-14 |
3.308009248470523e-14 |
PASS |
| x current sp 2 |
1.465985016171740e-03 |
1.465985016205020e-03 |
7.430000000000000e-14 |
-3.328001936531155e-14 |
PASS |
| x current sp 3 |
-3.866539757936130e-03 |
-3.866539757862780e-03 |
1.260000000000000e-13 |
-7.334974641559633e-14 |
PASS |
| x current sp 4 |
3.858095202748620e-03 |
3.858095202828070e-03 |
8.710000000000000e-14 |
-7.944990151886877e-14 |
PASS |
| z Force Local |
-5.154459250000000e-13 |
1.438051600000000e-13 |
7.559999999999999e-12 |
-6.592510849999999e-13 |
PASS |
| z Force NL |
-6.245188170000000e-13 |
1.942663300000000e-13 |
1.100000000000000e-11 |
-8.187851470000000e-13 |
PASS |
| Total Magnetic Moment - x |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - y |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - z |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.100000000000000e-05 |
0.000000000000000e+00 |
PASS |