| 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 |
-5.973284100000000e-01 |
-5.973284200000000e-01 |
2.990000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Hartree energy |
5.947583100000000e-01 |
5.947583100000000e-01 |
2.970000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.274638390000000e+00 |
-2.274638390000000e+00 |
1.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.433874000000000e-01 |
-4.433874000000000e-01 |
2.220000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.561985530000000e+00 |
3.561985530000000e+00 |
1.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.806299500000000e+00 |
-1.912891550000000e+00 |
1.170000000000000e-01 |
1.065920499999999e-01 |
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 |
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 |
| x current sp 1 |
-1.831102413978420e-03 |
-1.831102248762410e-03 |
1.620000000000000e-10 |
-1.652160097100064e-10 |
FAIL |
| x current sp 2 |
-2.156037930614250e-03 |
-2.156037824733380e-03 |
2.020000000000000e-10 |
-1.058808700438174e-10 |
PASS |
| x current sp 3 |
3.368744293657710e-05 |
3.368726108602600e-05 |
2.430000000000000e-10 |
1.818505511038087e-10 |
PASS |
| x current sp 4 |
2.123695303127430e-05 |
2.123700053732240e-05 |
7.050000000000000e-11 |
-4.750604809978121e-11 |
PASS |
| z Force Local |
-1.912407500000000e-01 |
-1.912407500000000e-01 |
9.559999999999999e-09 |
0.000000000000000e+00 |
PASS |
| z Force NL |
3.673272920000000e-03 |
-1.902631500000000e-02 |
2.500000000000000e-02 |
2.269958792000000e-02 |
PASS |