Input 07-symmetrization_lda.03-spg75_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-2.103110710000000e+00 |
-2.103110710000000e+00 |
2.100000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Ion-ion energy |
-1.485095700000000e-01 |
-1.485095700000000e-01 |
7.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.303790820000000e+00 |
-1.303790820000000e+00 |
6.520000000000000e-08 |
2.220446049250313e-16 |
PASS |
| Hartree energy |
1.003447630000000e+00 |
1.003447630000000e+00 |
5.020000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| Exchange energy |
-9.784442100000000e-01 |
-9.784441400000000e-01 |
4.890000000000000e-07 |
-7.000000001866624e-08 |
PASS |
| Correlation energy |
-1.808169800000000e-01 |
-1.808169700000000e-01 |
9.040000000000000e-08 |
-9.999999994736442e-09 |
PASS |
| Kinetic energy |
1.765726340000000e+00 |
1.765726340000000e+00 |
8.830000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.564513000000000e+00 |
-3.564512600000000e+00 |
1.780000000000000e-06 |
-3.999999997894577e-07 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-4.829560000000000e-01 |
-4.829550000000000e-01 |
2.410000000000000e-05 |
-9.999999999732445e-07 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-1.145770000000000e-01 |
-1.145760000000000e-01 |
5.730000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.145770000000000e-01 |
-1.145760000000000e-01 |
5.730000000000000e-06 |
-1.000000000001000e-06 |
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 |
2.130263527393130e-02 |
2.130263527386200e-02 |
1.620000000000000e-13 |
6.929873341832149e-14 |
PASS |
| Density value 2 |
3.142732610973880e-02 |
3.142732610979660e-02 |
1.420000000000000e-13 |
-5.780098621954721e-14 |
PASS |
| Bader value 1 |
4.403400889318040e-02 |
4.403400000000000e-02 |
2.200000000000000e-05 |
8.893180393487743e-09 |
PASS |
| Bader value 2 |
7.473476983547100e-02 |
7.473476983618960e-02 |
1.240000000000000e-12 |
-7.185918526886326e-13 |
PASS |
| Force 1 (x) |
3.876333380000000e-03 |
3.876333380000000e-03 |
1.940000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
3.388574410000000e-03 |
3.388573300000000e-03 |
1.690000000000000e-09 |
1.109999999901468e-09 |
PASS |
| Force 1 (z) |
-4.448461530000000e-19 |
-4.448486345000000e-19 |
8.190000000000000e-24 |
2.481500000008826e-24 |
PASS |
| Force 2 (x) |
-3.388574410000000e-03 |
-3.388573300000000e-03 |
1.690000000000000e-09 |
-1.109999999901468e-09 |
PASS |
| Force 2 (y) |
3.876333380000000e-03 |
3.876333380000000e-03 |
1.940000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
-2.986618320000000e-20 |
-2.986701040000000e-20 |
1.000000000000000e-23 |
8.271999999990352e-25 |
PASS |