Input 07-symmetrization_lda.03-spg75_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.103109770000000e+00 |
-2.103109770000000e+00 |
1.050000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.485095700000000e-01 |
-1.485095700000000e-01 |
7.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.303790230000000e+00 |
-1.303790230000000e+00 |
6.520000000000000e-08 |
2.220446049250313e-16 |
PASS |
| Hartree energy |
1.003447220000000e+00 |
1.003447220000000e+00 |
5.020000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-9.784440700000000e-01 |
-9.784440700000000e-01 |
4.890000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.808169600000000e-01 |
-1.808169600000000e-01 |
9.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.765725810000000e+00 |
1.765725810000000e+00 |
8.830000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| External energy |
-3.564512230000000e+00 |
-3.564512230000000e+00 |
1.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
3.876341610000000e-03 |
3.876341610000000e-03 |
1.940000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
3.388581510000000e-03 |
3.388581510000000e-03 |
1.690000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
5.750019980000000e-15 |
5.738390460000000e-15 |
5.320000000000000e-17 |
1.162951999999984e-17 |
PASS |
| Force 2 (x) |
-3.388581510000000e-03 |
-3.388581510000000e-03 |
1.690000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
3.876341610000000e-03 |
3.876341610000000e-03 |
1.940000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
6.810313510000000e-16 |
6.720054075000000e-16 |
3.040000000000000e-15 |
9.025943500000031e-18 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-4.829550000000000e-01 |
-4.829460000000000e-01 |
2.410000000000000e-05 |
-9.000000000036756e-06 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-1.145760000000000e-01 |
-1.145760000000000e-01 |
5.730000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.145760000000000e-01 |
-1.145760000000000e-01 |
5.730000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Partial charge 2 |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Density value 1 |
2.130263477465250e-02 |
2.130263477467620e-02 |
3.920000000000000e-14 |
-2.369979212879514e-14 |
PASS |
| Density value 2 |
3.142732086251300e-02 |
3.142732086249560e-02 |
1.160000000000000e-13 |
1.739580701709542e-14 |
PASS |
| Bader value 1 |
4.403399221273840e-02 |
4.403399221249041e-02 |
2.210000000000000e-12 |
2.479891292317404e-13 |
PASS |
| Bader value 2 |
7.473474383218280e-02 |
7.473474383232720e-02 |
1.020000000000000e-12 |
-1.443983821403094e-13 |
PASS |