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 |
2.001621802000000e+01 |
1.752689490000000e+01 |
8.140000000000001e+00 |
2.489323119999998e+00 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.351911952100000e+02 |
-2.354480629000000e+02 |
8.410000000000000e+00 |
2.568676900000071e-01 |
PASS |
| Hartree energy |
3.596194786000000e+01 |
3.596187412000000e+01 |
1.370000000000000e-01 |
7.374000000481828e-05 |
PASS |
| Exchange energy |
-1.260203439000000e+01 |
-1.259799677000000e+01 |
2.050000000000000e-02 |
-4.037620000000075e-03 |
PASS |
| Correlation energy |
-1.787885510000000e+00 |
-1.787730620000000e+00 |
5.800000000000000e-04 |
-1.548899999999076e-04 |
PASS |
| Kinetic energy |
3.036292475000000e+01 |
3.033206710000000e+01 |
1.180000000000000e-01 |
3.085765000000151e-02 |
PASS |
| External energy |
-4.875434800000000e-01 |
-4.752685400000000e-01 |
7.510000000000000e-01 |
-1.227493999999996e-02 |
PASS |
| Berry energy |
3.181728797800000e+02 |
3.159416556000000e+02 |
8.170000000000000e+00 |
2.231224180000027e+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 |
-7.824024000000000e+00 |
-7.832578000000000e+00 |
2.420000000000000e-01 |
8.554000000000173e-03 |
PASS |
| Eigenvalue 8 |
-7.463174000000000e+00 |
-7.471210000000000e+00 |
2.510000000000000e-01 |
8.035999999999710e-03 |
PASS |
| Eigenvalue 16 |
-6.978925000000000e+00 |
-6.987727000000000e+00 |
2.780000000000000e-01 |
8.802000000000199e-03 |
PASS |