Input 12-vdw_solid_c6.01-gs_diamond.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.131916466000000e+01 |
-1.131916462000000e+01 |
5.660000000000000e-08 |
-4.000000153325800e-08 |
PASS |
| Eigenvalues sum |
-6.090021799999999e-01 |
-6.090021400000000e-01 |
3.050000000000000e-07 |
-3.999999997894577e-08 |
PASS |
| Hartree energy |
1.070875990000000e+00 |
1.070875980000000e+00 |
5.350000000000000e-08 |
9.999999939225290e-09 |
PASS |
| Ion-ion energy |
-1.073490075000000e+01 |
-1.073490075000000e+01 |
5.370000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.239826140000000e+00 |
-3.239826140000000e+00 |
1.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.538030400000000e-01 |
-3.538030400000000e-01 |
1.770000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
9.016034650000000e+00 |
9.016034630000000e+00 |
4.510000000000000e-07 |
1.999999987845058e-08 |
PASS |
| External energy |
-7.063260260000000e+00 |
-7.063260230000000e+00 |
3.530000000000000e-07 |
-2.999999981767587e-08 |
PASS |
| van der Waals energy |
-1.438789000000000e-02 |
-1.438789000000000e-02 |
7.190000000000000e-08 |
0.000000000000000e+00 |
PASS |
| C6 eff C1-C1 |
3.671660000000000e+01 |
3.671540000000000e+01 |
1.840000000000000e-03 |
1.200000000004309e-03 |
PASS |
| C6 eff C1-C2 |
3.679520000000000e+01 |
3.679400000000000e+01 |
1.840000000000000e-02 |
1.200000000004309e-03 |
PASS |
| C6 eff C2-C1 |
3.679520000000000e+01 |
3.679400000000000e+01 |
1.840000000000000e-02 |
1.200000000004309e-03 |
PASS |
| C6 eff C2-C2 |
3.687390000000000e+01 |
3.687270000000000e+01 |
1.840000000000000e-03 |
1.199999999997203e-03 |
PASS |
| Force C1 (x) |
-6.421489680000000e-07 |
-6.421489800000000e-07 |
3.210000000000000e-14 |
1.199999993765081e-14 |
PASS |
| Force C1 (y) |
-6.421489680000000e-07 |
-6.421489810000000e-07 |
3.210000000000000e-14 |
1.299999994127830e-14 |
PASS |
| Force C1 (z) |
-6.421489670000000e-07 |
-6.421489810000000e-07 |
3.210000000000000e-14 |
1.399999994490579e-14 |
PASS |
| Force C2 (x) |
6.421489680000000e-07 |
6.421489800000000e-07 |
3.210000000000000e-14 |
-1.199999993765081e-14 |
PASS |
| Force C2 (y) |
6.421489680000000e-07 |
6.421489810000000e-07 |
3.210000000000000e-14 |
-1.299999994127830e-14 |
PASS |
| Force C2 (z) |
6.421489670000000e-07 |
6.421489810000000e-07 |
3.210000000000000e-14 |
-1.399999994490579e-14 |
PASS |