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 |
2.001620663000000e+01 |
1.752689490000000e+01 |
8.140000000000001e+00 |
2.489311729999997e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.351915893000000e+02 |
-2.354480629000000e+02 |
2.610000000000000e+00 |
2.564735999999925e-01 |
PASS |
| Hartree energy |
3.596193382000000e+01 |
3.596187412000000e+01 |
4.250000000000000e-02 |
5.970000000132814e-05 |
PASS |
| Exchange energy |
-1.260203087000000e+01 |
-1.259799677000000e+01 |
1.690000000000000e-02 |
-4.034100000000151e-03 |
PASS |
| Correlation energy |
-1.787885370000000e+00 |
-1.787730620000000e+00 |
5.800000000000000e-04 |
-1.547499999998703e-04 |
PASS |
| Kinetic energy |
3.036289789000000e+01 |
3.033206710000000e+01 |
1.070000000000000e-01 |
3.083078999999955e-02 |
PASS |
| External energy |
-4.874703900000000e-01 |
-4.752685400000000e-01 |
3.100000000000000e-01 |
-1.220184999999996e-02 |
PASS |
| Berry energy |
3.181732496400000e+02 |
3.159416556000000e+02 |
8.170000000000000e+00 |
2.231594040000004e+00 |
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 |
-7.824037000000000e+00 |
-7.832578000000000e+00 |
7.380000000000000e-02 |
8.541000000000132e-03 |
PASS |
| Eigenvalue 8 |
-7.463187000000000e+00 |
-7.471210000000000e+00 |
7.750000000000000e-02 |
8.023000000000557e-03 |
PASS |
| Eigenvalue 16 |
-6.978936000000000e+00 |
-6.987727000000000e+00 |
6.640000000000000e-02 |
8.791000000000437e-03 |
PASS |