Input 08-symmetrization_mgga.01-spg3_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-5.804644360000000e+00 |
-5.804644230000000e+00 |
2.900000000000000e-07 |
-1.300000000981072e-07 |
PASS |
| Ion-ion energy |
-5.328298460000000e+00 |
-5.328298460000001e+00 |
2.660000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Eigenvalues sum |
-1.809341660000000e+00 |
-1.809341660000000e+00 |
9.050000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.724839120000000e+00 |
1.724839120000000e+00 |
8.620000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.623334000000000e-01 |
-3.623333900000000e-01 |
1.810000000000000e-07 |
-1.000000005024759e-08 |
PASS |
| Kinetic energy |
2.946614930000000e+00 |
2.946614930000000e+00 |
1.470000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-4.785466160000000e+00 |
-4.785466159999999e+00 |
2.390000000000000e-07 |
-8.881784197001252e-16 |
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 |
4.133911222246200e-02 |
4.133911539029200e-02 |
3.480000000000000e-09 |
-3.167830005257333e-09 |
PASS |
| Density value 2 |
4.921800028910350e-02 |
4.921799593557490e-02 |
4.790000000000000e-09 |
4.353528600120615e-09 |
PASS |
| Bader value 1 |
-3.601192265823190e-02 |
-3.601191962058630e-02 |
3.340000000000000e-09 |
-3.037645600334482e-09 |
PASS |
| Bader value 2 |
-5.938004748163730e-02 |
-5.938003030683320e-02 |
1.890000000000000e-08 |
-1.717480409973993e-08 |
PASS |
| Eigenvalue [ k=1, n=1 ] |
-4.457500000000000e-01 |
-4.457500000000000e-01 |
2.230000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=2 ] |
-1.550500000000000e-01 |
-1.550500000000000e-01 |
7.750000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=3 ] |
-1.350800000000000e-01 |
-1.350800000000000e-01 |
6.750000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [ k=1, n=4 ] |
-1.071060000000000e-01 |
-1.071060000000000e-01 |
5.360000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
2.129317750000000e-01 |
2.129317750000000e-01 |
1.060000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
-1.303753110000000e-17 |
-1.923577940000000e-15 |
3.830000000000000e-15 |
1.910540408900000e-15 |
PASS |
| Force 1 (z) |
1.265742370000000e-01 |
1.265742370000000e-01 |
6.330000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (x) |
-2.129317750000000e-01 |
-2.129317750000000e-01 |
1.060000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
1.303753110000000e-17 |
1.923605050000000e-15 |
3.830000000000000e-15 |
-1.910567518900000e-15 |
PASS |
| Force 2 (z) |
-1.265742370000000e-01 |
-1.265742370000000e-01 |
6.330000000000000e-09 |
0.000000000000000e+00 |
PASS |