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 |
-1.131935741000000e+01 |
-1.131935741000000e+01 |
5.660000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.091191800000000e-01 |
-6.091191800000000e-01 |
3.050000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.070959340000000e+00 |
1.070959340000000e+00 |
5.350000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.073490075000000e+01 |
-1.073490075000000e+01 |
5.370000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.239858780000000e+00 |
-3.239858780000000e+00 |
1.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.537981700000000e-01 |
-3.537981700000000e-01 |
1.770000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
9.016610679999999e+00 |
9.016610679999999e+00 |
4.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-7.064084940000000e+00 |
-7.064084940000001e+00 |
3.530000000000000e-07 |
8.881784197001252e-16 |
PASS |
| van der Waals energy |
-1.438759000000000e-02 |
-1.438759000000000e-02 |
7.190000000000000e-08 |
0.000000000000000e+00 |
PASS |
| C6 eff C1-C1 |
3.671540000000000e+01 |
3.671540000000000e+01 |
1.840000000000000e-03 |
7.105427357601002e-15 |
PASS |
| C6 eff C1-C2 |
3.679400000000000e+01 |
3.679400000000000e+01 |
1.840000000000000e-02 |
0.000000000000000e+00 |
PASS |
| C6 eff C2-C1 |
3.679400000000000e+01 |
3.679400000000000e+01 |
1.840000000000000e-02 |
0.000000000000000e+00 |
PASS |
| C6 eff C2-C2 |
3.687270000000000e+01 |
3.687270000000000e+01 |
1.840000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Force C1 (x) |
-6.420958340000000e-07 |
-6.420958350000000e-07 |
3.210000000000000e-14 |
1.000000003627494e-15 |
PASS |
| Force C1 (y) |
-6.420958340000000e-07 |
-6.420958350000000e-07 |
3.210000000000000e-14 |
1.000000003627494e-15 |
PASS |
| Force C1 (z) |
-6.420958340000000e-07 |
-6.420958340000000e-07 |
3.210000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Force C2 (x) |
6.420958340000000e-07 |
6.420958350000000e-07 |
3.210000000000000e-14 |
-1.000000003627494e-15 |
PASS |
| Force C2 (y) |
6.420958340000000e-07 |
6.420958350000000e-07 |
3.210000000000000e-14 |
-1.000000003627494e-15 |
PASS |
| Force C2 (z) |
6.420958340000000e-07 |
6.420958340000000e-07 |
3.210000000000000e-14 |
0.000000000000000e+00 |
PASS |