| 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 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy (libxc5) |
-4.666798152000000e+01 |
-4.666798153000001e+01 |
2.330000000000000e-07 |
1.000000793283107e-08 |
PASS |
| Eigenvalues sum (libxc5) |
-3.847722100000000e+00 |
-3.847722140000000e+00 |
1.920000000000000e-07 |
4.000000020099037e-08 |
PASS |
| Hartree energy (libxc5) |
4.314588280000000e+00 |
4.314588280000001e+00 |
2.160000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Correlation energy (libxc5) |
-1.785935060000000e+00 |
-1.785935060000000e+00 |
8.930000000000000e-08 |
2.220446049250313e-16 |
PASS |
| Kinetic energy (libxc5) |
3.517331377000000e+01 |
3.517331375000000e+01 |
1.760000000000000e-07 |
2.000000165480742e-08 |
PASS |
| External energy (libxc5) |
-2.847874444000000e+01 |
-2.847874442000000e+01 |
1.420000000000000e-07 |
-1.999999810209374e-08 |
PASS |
| Ion-ion energy |
-4.294217323000000e+01 |
-4.294217323000000e+01 |
2.150000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.294903084000000e+01 |
-1.294903084000000e+01 |
6.470000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Direct gap |
2.297000000000000e-01 |
2.297000000000000e-01 |
1.150000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Indirect gap |
2.135000000000000e-01 |
2.135000000000000e-01 |
1.070000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=1 ] (libxc5) |
-2.419800000000000e-01 |
-2.419800000000000e-01 |
1.210000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=8 ] (libxc5) |
-3.929200000000000e-02 |
-3.929200000000000e-02 |
1.960000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=16 ] (libxc5) |
4.104660000000000e-01 |
4.104660000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=17 ] (libxc5) |
4.104660000000000e-01 |
4.104660000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=1 ] (libxc5) |
-4.070910000000000e-01 |
-4.070910000000000e-01 |
2.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=8 ] (libxc5) |
-8.623599999999999e-02 |
-8.623599999999999e-02 |
8.620000000000000e-16 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=16 ] (libxc5) |
3.942900000000000e-01 |
3.942900000000000e-01 |
1.970000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=2, n=17 ] (libxc5) |
4.006700000000000e-01 |
4.006700000000000e-01 |
2.000000000000000e-04 |
0.000000000000000e+00 |
PASS |