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 |
1.502072764000000e+01 |
1.752689490000000e+01 |
8.140000000000001e+00 |
-2.506167260000002e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.352562266500000e+02 |
-2.354480629000000e+02 |
8.410000000000000e+00 |
1.918362499999944e-01 |
PASS |
| Hartree energy |
3.597016378000000e+01 |
3.596187412000000e+01 |
1.370000000000000e-01 |
8.289660000002641e-03 |
PASS |
| Exchange energy |
-1.259997907000000e+01 |
-1.259799677000000e+01 |
2.050000000000000e-02 |
-1.982299999999881e-03 |
PASS |
| Correlation energy |
-1.787806350000000e+00 |
-1.787730620000000e+00 |
5.800000000000000e-04 |
-7.573000000005159e-05 |
PASS |
| Kinetic energy |
3.034358210000000e+01 |
3.033206710000000e+01 |
1.180000000000000e-01 |
1.151499999999928e-02 |
PASS |
| External energy |
-5.241969600000000e-01 |
-4.752685400000000e-01 |
7.510000000000000e-01 |
-4.892842000000003e-02 |
PASS |
| Berry energy |
3.132511897300000e+02 |
3.159416556000000e+02 |
8.170000000000000e+00 |
-2.690465869999969e+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 |
-7.826788000000000e+00 |
-7.832578000000000e+00 |
2.420000000000000e-01 |
5.790000000000184e-03 |
PASS |
| Eigenvalue 8 |
-7.465632000000000e+00 |
-7.471210000000000e+00 |
2.510000000000000e-01 |
5.577999999999861e-03 |
PASS |
| Eigenvalue 16 |
-6.983968000000000e+00 |
-6.987727000000000e+00 |
2.780000000000000e-01 |
3.759000000000512e-03 |
PASS |