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 |
2.013797660000000e+01 |
1.752689490000000e+01 |
8.140000000000001e+00 |
2.611081699999996e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.345879812600000e+02 |
-2.354480629000000e+02 |
2.610000000000000e+00 |
8.600816400000042e-01 |
PASS |
| Hartree energy |
3.598413524000000e+01 |
3.596187412000000e+01 |
4.250000000000000e-02 |
2.226112000000313e-02 |
PASS |
| Exchange energy |
-1.259336883000000e+01 |
-1.259799677000000e+01 |
1.690000000000000e-02 |
4.627940000000663e-03 |
PASS |
| Correlation energy |
-1.787544420000000e+00 |
-1.787730620000000e+00 |
5.800000000000000e-04 |
1.862000000001363e-04 |
PASS |
| Kinetic energy |
3.029449419000000e+01 |
3.033206710000000e+01 |
1.070000000000000e-01 |
-3.757290999999796e-02 |
PASS |
| External energy |
-6.285193300000000e-01 |
-4.752685400000000e-01 |
3.100000000000000e-01 |
-1.532507900000000e-01 |
PASS |
| Berry energy |
3.177160689000000e+02 |
3.159416556000000e+02 |
8.170000000000000e+00 |
1.774413299999992e+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 |
-7.808292000000000e+00 |
-7.832578000000000e+00 |
7.380000000000000e-02 |
2.428600000000003e-02 |
PASS |
| Eigenvalue 8 |
-7.445980000000000e+00 |
-7.471210000000000e+00 |
7.750000000000000e-02 |
2.523000000000053e-02 |
PASS |
| Eigenvalue 16 |
-6.971589000000000e+00 |
-6.987727000000000e+00 |
6.640000000000000e-02 |
1.613800000000065e-02 |
PASS |