Input 28-mgga_kli.01-Si_scan.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
7.290000000000000e+02 |
7.290000000000000e+02 |
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 |
| Total energy |
-7.948215350000000e+00 |
-7.948215400000000e+00 |
3.970000000000000e-07 |
4.999999969612645e-08 |
PASS |
| Ion-ion energy |
-7.817934600000000e+00 |
-7.817934720000000e+00 |
3.910000000000000e-07 |
1.200000001588819e-07 |
PASS |
| Eigenvalues sum |
-5.814791700000000e-01 |
-5.814792300000000e-01 |
2.910000000000000e-07 |
5.999999996841865e-08 |
PASS |
| Hartree energy |
5.621437400000000e-01 |
5.621437400000000e-01 |
2.810000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.150093370000000e+00 |
-2.150093360000000e+00 |
1.080000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Correlation energy |
-2.676944100000000e-01 |
-2.676944100000000e-01 |
1.340000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.054638130000000e+00 |
3.054638130000000e+00 |
1.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.329723900000000e+00 |
-1.329723900000000e+00 |
6.650000000000001e-08 |
-2.220446049250313e-16 |
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 |
-3.246820000000000e-01 |
-3.246820000000000e-01 |
1.620000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
1.082130000000000e-01 |
1.082130000000000e-01 |
5.410000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
1.120220000000000e-01 |
1.120220000000000e-01 |
5.600000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
2.093090000000000e-01 |
2.093090000000000e-01 |
1.050000000000000e-05 |
0.000000000000000e+00 |
PASS |