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 |
-7.808382570000000e+00 |
-7.808382570000000e+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 |
-1.007980800000000e+00 |
-1.007980800000000e+00 |
5.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
9.055312900000000e-01 |
9.055312900000000e-01 |
4.530000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.792407380000000e+00 |
-1.792407380000000e+00 |
8.959999999999999e-08 |
2.220446049250313e-16 |
PASS |
| Correlation energy |
-3.532439100000000e-01 |
-3.532439100000000e-01 |
1.770000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.571863110000000e+00 |
2.571863110000000e+00 |
1.290000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-2.594756330000000e+00 |
-2.594756330000000e+00 |
1.300000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-8.903465360000000e-03 |
3.116592637000000e-02 |
4.410000000000000e-02 |
-4.006939173000000e-02 |
PASS |
| Force 1 (y) |
-5.646077860000000e-03 |
5.304654710000000e-02 |
6.460000000000000e-02 |
-5.869262496000000e-02 |
PASS |
| Force 1 (z) |
-7.468759620000000e-03 |
-6.521954030000000e-02 |
6.350000000000000e-02 |
5.775078068000000e-02 |
PASS |
| Force 2 (x) |
8.903465360000000e-03 |
-3.116592637000000e-02 |
4.410000000000000e-02 |
4.006939173000000e-02 |
PASS |
| Force 2 (y) |
5.646077860000000e-03 |
-5.304654710000000e-02 |
6.460000000000000e-02 |
5.869262496000000e-02 |
PASS |
| Force 2 (z) |
7.468759620000000e-03 |
6.521954030000000e-02 |
6.350000000000000e-02 |
-5.775078068000000e-02 |
PASS |
| Partial charge 1 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Density value 1 |
3.664421697947410e-02 |
3.664421697597070e-02 |
3.850000000000000e-12 |
3.503398959825432e-12 |
PASS |
| Density value 2 |
3.664421697947410e-02 |
3.664421697597070e-02 |
3.850000000000000e-12 |
3.503398959825432e-12 |
PASS |
| Bader value 1 |
-4.649248432743940e-03 |
-4.649248424946436e-03 |
8.579999999999999e-12 |
-7.797503961959329e-12 |
PASS |
| Bader value 2 |
-4.649248432726040e-03 |
-4.649248424953000e-03 |
8.579999999999999e-12 |
-7.773040024139366e-12 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-3.259710000000000e-01 |
-3.259840000000000e-01 |
1.630000000000000e-05 |
1.299999999998525e-05 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-8.623400000000001e-02 |
-8.625600000000000e-02 |
4.310000000000000e-05 |
2.199999999999425e-05 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.338200000000000e-02 |
-1.338200000000000e-02 |
6.690000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=4 ] |
3.052000000000000e-02 |
3.052100000000000e-02 |
1.530000000000000e-06 |
-1.000000000001000e-06 |
PASS |