Input 07-symmetrization_lda.03-spg75_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.103110040000000e+00 |
-2.103110040000000e+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 |
-1.303790340000000e+00 |
-1.303790340000000e+00 |
6.520000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.003447410000000e+00 |
1.003447410000000e+00 |
5.020000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-9.784441400000000e-01 |
-9.784441400000000e-01 |
4.890000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.808169700000000e-01 |
-1.808169700000000e-01 |
9.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.765726070000000e+00 |
1.765726070000000e+00 |
8.830000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.564512600000000e+00 |
-3.564512600000000e+00 |
1.780000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-4.829550000000000e-01 |
-4.829550000000000e-01 |
2.410000000000000e-05 |
0.000000000000000e+00 |
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 |
2.130263687315940e-02 |
2.130263687322205e-02 |
1.820000000000000e-13 |
-6.265127305837837e-14 |
PASS |
| Density value 2 |
3.142732473921840e-02 |
3.142732473929560e-02 |
9.830000000000000e-14 |
-7.719519468096792e-14 |
PASS |
| Bader value 1 |
4.403400022376230e-02 |
4.403400000000000e-02 |
2.200000000000000e-05 |
2.237622934164740e-10 |
PASS |
| Bader value 2 |
7.473478759646029e-02 |
7.473478759628890e-02 |
2.790000000000000e-12 |
1.713906794265085e-13 |
PASS |
| Force 1 (x) |
3.876332490000000e-03 |
3.876332500000000e-03 |
1.940000000000000e-10 |
-9.999999960041972e-12 |
PASS |
| Force 1 (y) |
3.388573300000000e-03 |
3.388573300000000e-03 |
1.690000000000000e-09 |
-4.336808689942018e-19 |
PASS |
| Force 1 (z) |
-2.760100930000000e-15 |
-2.784875840000000e-15 |
4.180000000000000e-17 |
2.477491000000011e-17 |
PASS |
| Force 2 (x) |
-3.388573300000000e-03 |
-3.388573300000000e-03 |
1.690000000000000e-09 |
4.336808689942018e-19 |
PASS |
| Force 2 (y) |
3.876332490000000e-03 |
3.876332500000000e-03 |
1.940000000000000e-10 |
-9.999999960041972e-12 |
PASS |
| Force 2 (z) |
-3.288710240000000e-16 |
-3.496562460000001e-16 |
4.210000000000000e-17 |
2.078522200000005e-17 |
PASS |