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 |
| 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 |
2.130263477815840e-02 |
2.130263477467620e-02 |
4.000000000000000e-12 |
3.482200638948996e-12 |
PASS |
| Density value 2 |
3.142732086264340e-02 |
3.142732086249560e-02 |
3.120000000000000e-13 |
1.477984401532240e-13 |
PASS |
| Bader value 1 |
4.403399213360650e-02 |
4.403399221249000e-02 |
9.000000000000000e-11 |
-7.888349695672758e-11 |
PASS |
| Bader value 2 |
7.473474379098261e-02 |
7.473474383232720e-02 |
4.560000000000000e-11 |
-4.134459441473837e-11 |
PASS |
| Force 1 (x) |
3.876341630000000e-03 |
3.876341610000000e-03 |
1.940000000000000e-10 |
1.999999992008394e-11 |
PASS |
| Force 1 (y) |
3.388581500000000e-03 |
3.388581510000000e-03 |
1.690000000000000e-10 |
-9.999999960041972e-12 |
PASS |
| Force 1 (z) |
5.707473510000000e-15 |
5.738390460000000e-15 |
5.320000000000000e-17 |
-3.091695000000067e-17 |
PASS |
| Force 2 (x) |
-3.388581500000000e-03 |
-3.388581510000000e-03 |
1.690000000000000e-10 |
9.999999960041972e-12 |
PASS |
| Force 2 (y) |
3.876341630000000e-03 |
3.876341610000000e-03 |
1.940000000000000e-10 |
1.999999992008394e-11 |
PASS |
| Force 2 (z) |
7.052968330000000e-16 |
6.720054075000000e-16 |
3.040000000000000e-15 |
3.329142549999999e-17 |
PASS |