Input 22-berry.02-cubic_Si.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
2.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
2.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.800000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Total energy |
2.268235770000000e+01 |
1.752689490000000e+01 |
8.140000000000001e+00 |
5.155462799999999e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.308774147900000e+02 |
-2.354480629000000e+02 |
2.610000000000000e+00 |
4.570648110000008e+00 |
FAIL |
| Hartree energy |
3.601982483000000e+01 |
3.596187412000000e+01 |
4.250000000000000e-02 |
5.795071000000007e-02 |
FAIL |
| Exchange energy |
-1.258085642000000e+01 |
-1.259799677000000e+01 |
1.690000000000000e-02 |
1.714035000000003e-02 |
FAIL |
| Correlation energy |
-1.787228270000000e+00 |
-1.787730620000000e+00 |
5.800000000000000e-04 |
5.023500000000958e-04 |
PASS |
| Kinetic energy |
3.023495204000000e+01 |
3.033206710000000e+01 |
1.070000000000000e-01 |
-9.711506000000014e-02 |
PASS |
| External energy |
-8.509482400000000e-01 |
-4.752685400000000e-01 |
3.100000000000000e-01 |
-3.756797000000000e-01 |
FAIL |
| Berry energy |
3.165900950200000e+02 |
3.159416556000000e+02 |
8.170000000000000e+00 |
6.484394199999883e-01 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-7.698509000000000e+00 |
-7.832578000000000e+00 |
7.380000000000000e-02 |
1.340690000000002e-01 |
FAIL |
| Eigenvalue 8 |
-7.333381000000000e+00 |
-7.471210000000000e+00 |
7.750000000000000e-02 |
1.378290000000000e-01 |
FAIL |
| Eigenvalue 16 |
-6.854282000000000e+00 |
-6.987727000000000e+00 |
6.640000000000000e-02 |
1.334450000000000e-01 |
FAIL |