Input 09-basis_from_states.01-lda.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 |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.928480301000000e+01 |
-3.928480301000000e+01 |
3.930000000000000e-13 |
7.105427357601002e-15 |
PASS |
| Ion-ion energy |
-2.249518607000000e+01 |
-2.249518607000000e+01 |
1.120000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.585820030000000e+00 |
-6.585820030000001e+00 |
3.290000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Hartree energy |
1.212923678000000e+01 |
1.212923650000000e+01 |
6.060000000000000e-07 |
2.800000000746650e-07 |
PASS |
| Exchange energy |
-5.568192940000000e+00 |
-5.568192890000000e+00 |
2.780000000000000e-07 |
-5.000000058430487e-08 |
PASS |
| Correlation energy |
-5.664848400000000e-01 |
-5.664848400000000e-01 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.663318106000000e+01 |
3.663318106000000e+01 |
1.830000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-5.941735679000000e+01 |
-5.941735679000000e+01 |
2.970000000000000e-07 |
0.000000000000000e+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 |
-1.107054000000000e+00 |
-1.107054000000000e+00 |
5.540000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-1.107054000000000e+00 |
-1.107054000000000e+00 |
5.540000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.702620000000000e-01 |
-2.702620000000000e-01 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
5.970259999999999e-01 |
5.970259999999999e-01 |
2.990000000000000e-14 |
0.000000000000000e+00 |
PASS |