Input 22-berry.01-cubic_Si_gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.270000000000000e+02 |
2.270000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.400000000000000e+01 |
2.400000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.131291357000000e+01 |
-3.131291354000000e+01 |
2.980000000000000e-07 |
-3.000000248221113e-08 |
PASS |
| Ion-ion energy |
-3.143120280000000e+01 |
-3.143120280000000e+01 |
1.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.578703600000000e-01 |
-3.578703300000000e-01 |
1.790000000000000e-07 |
-2.999999998420932e-08 |
PASS |
| Hartree energy |
2.491431360000000e+00 |
2.491431350000000e+00 |
1.250000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Exchange energy |
-8.250642870000000e+00 |
-8.250642870000000e+00 |
4.130000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.508385260000000e+00 |
-1.508385260000000e+00 |
7.540000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.298897595000000e+01 |
1.298897594000000e+01 |
6.490000000000001e-08 |
1.000000082740371e-08 |
PASS |
| External energy |
-5.603089630000000e+00 |
-5.603089620000000e+00 |
2.800000000000000e-07 |
-9.999999939225290e-09 |
PASS |