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 |
1.502270277000000e+01 |
1.752689490000000e+01 |
8.140000000000001e+00 |
-2.504192130000002e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.327263594000000e+02 |
-2.354480629000000e+02 |
2.610000000000000e+00 |
2.721703499999990e+00 |
FAIL |
| Hartree energy |
3.600379293000000e+01 |
3.596187412000000e+01 |
4.250000000000000e-02 |
4.191881000000564e-02 |
PASS |
| Exchange energy |
-1.258626057000000e+01 |
-1.259799677000000e+01 |
1.690000000000000e-02 |
1.173619999999964e-02 |
PASS |
| Correlation energy |
-1.787333410000000e+00 |
-1.787730620000000e+00 |
5.800000000000000e-04 |
3.972100000000367e-04 |
PASS |
| Kinetic energy |
3.025652970000000e+01 |
3.033206710000000e+01 |
1.070000000000000e-01 |
-7.553739999999820e-02 |
PASS |
| External energy |
-7.835607000000000e-01 |
-4.752685400000000e-01 |
3.100000000000000e-01 |
-3.082921600000000e-01 |
PASS |
| Berry energy |
3.107612784700000e+02 |
3.159416556000000e+02 |
8.170000000000000e+00 |
-5.180377130000011e+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 |
-7.754403000000000e+00 |
-7.832578000000000e+00 |
7.380000000000000e-02 |
7.817499999999988e-02 |
FAIL |
| Eigenvalue 8 |
-7.389769000000000e+00 |
-7.471210000000000e+00 |
7.750000000000000e-02 |
8.144099999999987e-02 |
FAIL |
| Eigenvalue 16 |
-6.917487000000000e+00 |
-6.987727000000000e+00 |
6.640000000000000e-02 |
7.024000000000008e-02 |
FAIL |