| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
1.660000000000000e+02 |
1.660000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
1.200000000000000e+01 |
1.200000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.119711367000000e+01 |
-1.119711367000000e+01 |
5.600000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.082953223000000e+01 |
-1.082953223000000e+01 |
5.410000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.973284200000000e-01 |
-5.973283900000000e-01 |
2.990000000000000e-07 |
-2.999999992869817e-08 |
PASS |
| Hartree energy |
5.947583100000000e-01 |
5.947583300000000e-01 |
2.970000000000000e-07 |
-1.999999998947288e-08 |
PASS |
| Exchange energy |
-2.274638400000000e+00 |
-2.274638410000000e+00 |
1.140000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Correlation energy |
-4.433873900000000e-01 |
-4.433873900000000e-01 |
2.220000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.561985560000000e+00 |
3.561985570000000e+00 |
1.780000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-1.806299520000000e+00 |
-1.806299540000000e+00 |
9.029999999999999e-08 |
1.999999987845058e-08 |
PASS |
| Eigenvalue 1 |
-3.082720000000000e-01 |
-3.082720000000000e-01 |
1.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-3.082720000000000e-01 |
-3.082720000000000e-01 |
1.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.897950000000000e-01 |
-1.897950000000000e-01 |
9.490000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
2.023900000000000e-02 |
2.023900000000000e-02 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - x |
-1.000000000000000e-06 |
0.000000000000000e+00 |
1.000000000000000e-04 |
-1.000000000000000e-06 |
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 |
-1.831101708083870e-03 |
-1.831101703244870e-03 |
5.320000000000000e-12 |
-4.838999860534710e-12 |
PASS |
| x current sp 2 |
-2.156037604268800e-03 |
-2.156037613812490e-03 |
1.050000000000000e-11 |
9.543690056984522e-12 |
PASS |
| x current sp 3 |
3.368709114233040e-05 |
3.368708926032001e-05 |
2.070000000000000e-12 |
1.882010396321316e-12 |
PASS |
| x current sp 4 |
2.123718125221330e-05 |
2.123729132441465e-05 |
1.210000000000000e-10 |
-1.100722013502289e-10 |
PASS |
| z Force Local |
-1.912407870000000e-01 |
-1.912407820000000e-01 |
9.559999999999999e-09 |
-4.999999997368221e-09 |
PASS |
| z Force NL |
3.673294600000000e-03 |
3.673295900000000e-03 |
1.840000000000000e-09 |
-1.300000000009627e-09 |
PASS |