Input 07-symmetrization_lda.01-spg2_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Space group |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| S1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| S2 |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.808382830000000e+00 |
-7.808382830000000e+00 |
3.900000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-6.545369560000000e+00 |
-6.545369559999999e+00 |
3.270000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Eigenvalues sum |
-1.007980660000000e+00 |
-1.007980660000000e+00 |
5.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
9.055317100000000e-01 |
9.055317100000000e-01 |
4.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.792407440000000e+00 |
-1.792407440000000e+00 |
8.959999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.532439100000000e-01 |
-3.532439100000000e-01 |
1.770000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.571863220000000e+00 |
2.571863220000000e+00 |
1.290000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.594756790000000e+00 |
-2.594756790000000e+00 |
1.300000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-8.903416169999999e-03 |
-8.903416165000001e-03 |
5.500000000000000e-12 |
-4.999998678978379e-12 |
PASS |
| Force 1 (y) |
-5.646164720000000e-03 |
-5.646164720000000e-03 |
2.820000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
-7.468828790000000e-03 |
-7.468828800000001e-03 |
3.730000000000000e-10 |
1.000000082740371e-11 |
PASS |
| Force 2 (x) |
8.903416169999999e-03 |
8.903416165000001e-03 |
5.500000000000000e-12 |
4.999998678978379e-12 |
PASS |
| Force 2 (y) |
5.646164720000000e-03 |
5.646164720000000e-03 |
2.820000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
7.468828790000000e-03 |
7.468828800000001e-03 |
3.730000000000000e-10 |
-1.000000082740371e-11 |
PASS |
| Partial charge 1 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Density value 1 |
3.664425069343350e-02 |
3.664425069592220e-02 |
5.310000000000000e-12 |
-2.488696748681463e-12 |
PASS |
| Density value 2 |
3.664425069343350e-02 |
3.664425069592220e-02 |
5.310000000000000e-12 |
-2.488696748681463e-12 |
PASS |
| Bader value 1 |
-4.649300901025720e-03 |
-4.649300905188771e-03 |
8.989999999999999e-12 |
4.163050980332539e-12 |
PASS |
| Bader value 2 |
-4.649300901025960e-03 |
-4.649300905173080e-03 |
8.979999999999999e-12 |
4.147120147290906e-12 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-3.259710000000000e-01 |
-3.259710000000000e-01 |
1.630000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-8.623400000000001e-02 |
-8.623400000000001e-02 |
4.310000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.338200000000000e-02 |
-1.338200000000000e-02 |
6.690000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=4 ] |
3.052100000000000e-02 |
3.052100000000000e-02 |
1.530000000000000e-06 |
0.000000000000000e+00 |
PASS |