| 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 |
-5.973283900000000e-01 |
-5.973283900000000e-01 |
2.990000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.947583300000000e-01 |
5.947583300000000e-01 |
2.970000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.274638410000000e+00 |
-2.274638410000000e+00 |
1.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.433873900000000e-01 |
-4.433873900000000e-01 |
2.220000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.561985570000000e+00 |
3.561985570000000e+00 |
1.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.806299540000000e+00 |
-1.806299540000000e+00 |
9.029999999999999e-08 |
0.000000000000000e+00 |
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 |
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 |
-1.831101515378810e-03 |
-1.831101515378660e-03 |
1.760000000000000e-16 |
-1.500535806719938e-16 |
PASS |
| x current sp 2 |
-2.156037970658180e-03 |
-2.156037970658850e-03 |
7.920000000000000e-16 |
6.700369425960417e-16 |
PASS |
| x current sp 3 |
3.368701081183230e-05 |
3.368701081166630e-05 |
1.910000000000000e-16 |
1.659981288711088e-16 |
PASS |
| x current sp 4 |
2.123731376874740e-05 |
2.123731376883800e-05 |
1.050000000000000e-16 |
-9.060203217010898e-17 |
PASS |
| z Force Local |
-1.912408060000000e-01 |
-1.912408060000000e-01 |
9.559999999999999e-09 |
0.000000000000000e+00 |
PASS |
| z Force NL |
3.673266090000000e-03 |
3.673266090000000e-03 |
1.840000000000000e-10 |
0.000000000000000e+00 |
PASS |