Input 08-symmetrization_mgga.01-spg3_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-5.804644840000000e+00 |
-5.804643880000000e+00 |
2.900000000000000e-07 |
-9.599999994946984e-07 |
FAIL |
| Ion-ion energy |
-5.328298460000000e+00 |
-5.328298460000001e+00 |
2.660000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Eigenvalues sum |
-1.809342260000000e+00 |
-1.809341300000000e+00 |
9.050000000000000e-07 |
-9.599999999387876e-07 |
FAIL |
| Hartree energy |
1.724838750000000e+00 |
1.724838810000000e+00 |
8.620000000000000e-08 |
-6.000000007944095e-08 |
PASS |
| Exchange energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.623334000000000e-01 |
-3.623334000000000e-01 |
1.810000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.946614540000000e+00 |
2.946614630000000e+00 |
1.470000000000000e-07 |
-8.999999989711682e-08 |
PASS |
| External energy |
-4.785465510000000e+00 |
-4.785465620000000e+00 |
2.390000000000000e-07 |
1.100000002196566e-07 |
PASS |
| Force 1 (x) |
2.129318750000000e-01 |
2.798777520000000e-01 |
7.360000000000000e-02 |
-6.694587699999999e-02 |
PASS |
| Force 1 (y) |
-1.941876450000000e-10 |
-5.800183630000000e-11 |
6.140000000000000e-15 |
-1.361858087000000e-10 |
FAIL |
| Force 1 (z) |
1.265742590000000e-01 |
9.540883360000001e-02 |
3.430000000000000e-02 |
3.116542539999999e-02 |
PASS |
| Force 2 (x) |
-2.129318750000000e-01 |
-2.798777520000000e-01 |
7.360000000000000e-02 |
6.694587699999999e-02 |
PASS |
| Force 2 (y) |
1.941876440000000e-10 |
5.800183630000000e-11 |
6.140000000000000e-15 |
1.361858077000000e-10 |
FAIL |
| Force 2 (z) |
-1.265742590000000e-01 |
-9.540883360000001e-02 |
3.430000000000000e-02 |
-3.116542539999999e-02 |
PASS |
| Partial charge 1 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Partial charge 2 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Density value 1 |
4.133911698376560e-02 |
4.133911120244441e-02 |
1.270000000000000e-13 |
5.781321192610545e-09 |
FAIL |
| Density value 2 |
4.921799199599910e-02 |
4.921800000000000e-02 |
2.460000000000000e-05 |
-8.004000906502995e-09 |
PASS |
| Bader value 1 |
-3.601190751430410e-02 |
-3.601189489308860e-02 |
6.140000000000000e-13 |
-1.262121550327233e-08 |
FAIL |
| Bader value 2 |
-5.937999980026460e-02 |
-5.938005341481400e-02 |
7.620000000000000e-13 |
5.361454940427945e-08 |
FAIL |
| Eigenvalue [ k=1, n=1 ] |
-4.457500000000000e-01 |
-4.457530000000000e-01 |
2.230000000000000e-05 |
3.000000000030756e-06 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-1.550500000000000e-01 |
-1.550520000000000e-01 |
7.750000000000000e-06 |
2.000000000002000e-06 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.350800000000000e-01 |
-1.350810000000000e-01 |
6.750000000000000e-06 |
1.000000000001000e-06 |
PASS |
| Eigenvalue [ k=1, n=4 ] |
-1.071060000000000e-01 |
-1.071070000000000e-01 |
5.360000000000000e-06 |
9.999999999871223e-07 |
PASS |