Input 08-symmetrization_mgga.01-spg3_sym.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-5.804644230000000e+00 |
-5.804644230000000e+00 |
2.900000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-5.328298460000000e+00 |
-5.328298460000001e+00 |
2.660000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Eigenvalues sum |
-1.809341760000000e+00 |
-1.809341760000000e+00 |
9.050000000000000e-08 |
2.220446049250313e-16 |
PASS |
| Hartree energy |
1.724838610000000e+00 |
1.724838610000000e+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 |
-3.623333900000000e-01 |
-3.623333900000000e-01 |
1.810000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.946614480000000e+00 |
2.946614480000000e+00 |
1.470000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-4.785465320000000e+00 |
-4.785465320000000e+00 |
2.390000000000000e-07 |
0.000000000000000e+00 |
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 |
4.133911539029740e-02 |
4.133911539029241e-02 |
5.830000000000000e-15 |
4.996003610813204e-15 |
PASS |
| Density value 2 |
4.921799593557940e-02 |
4.921799593557490e-02 |
5.610000000000000e-15 |
4.496403249731884e-15 |
PASS |
| Bader value 1 |
-3.601191962059100e-02 |
-3.601191962058630e-02 |
1.710000000000000e-14 |
-4.697631172945194e-15 |
PASS |
| Bader value 2 |
-5.938003030684620e-02 |
-5.938003030683320e-02 |
2.880000000000000e-14 |
-1.300348717592215e-14 |
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) |
2.129318900000000e-01 |
2.129318900000000e-01 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
-6.961404100000001e-11 |
-6.961599400000000e-11 |
2.150000000000000e-15 |
1.952999999996488e-15 |
PASS |
| Force 1 (z) |
1.265742920000000e-01 |
1.265742920000000e-01 |
6.330000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (x) |
-2.129318900000000e-01 |
-2.129318900000000e-01 |
1.060000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
6.961404100000001e-11 |
6.961599400000000e-11 |
2.150000000000000e-15 |
-1.952999999996488e-15 |
PASS |
| Force 2 (z) |
-1.265742920000000e-01 |
-1.265742920000000e-01 |
6.330000000000000e-09 |
0.000000000000000e+00 |
PASS |