Input 11-vdw_d3.01-gs.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 |
-2.892197285000000e+01 |
-2.892197285000000e+01 |
1.450000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
2.663589006000000e+01 |
2.663589006000000e+01 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.518658480000000e+00 |
-7.518658480000000e+00 |
3.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.035652857000000e+01 |
5.035652857000000e+01 |
2.520000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.014044658000000e+01 |
-1.014044658000000e+01 |
5.070000000000000e-08 |
-1.776356839400250e-15 |
PASS |
| Exchange energy |
-7.255612090000000e+00 |
-7.255612090000000e+00 |
3.630000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.656734600000000e-01 |
-5.656734600000000e-01 |
2.830000000000000e-08 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
-1.836890000000000e-03 |
-1.836890000000000e-03 |
9.180000000000000e-08 |
-2.168404344971009e-19 |
PASS |
| Kinetic energy |
2.099776801000000e+01 |
2.099776801000000e+01 |
1.050000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.190890317000000e+02 |
-1.190890317000000e+02 |
5.950000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Non-local energy |
-7.495699700000000e+00 |
-7.495699700000000e+00 |
3.750000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 up |
-9.274430000000000e-01 |
-9.274430000000000e-01 |
4.640000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 up |
-7.487520000000000e-01 |
-7.487520000000000e-01 |
3.740000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-4.886010000000000e-01 |
-4.886010000000000e-01 |
2.440000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.024740000000000e-01 |
-4.024740000000000e-01 |
2.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
-4.013930000000000e-01 |
-4.013930000000000e-01 |
2.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 up |
-3.285460000000000e-01 |
-3.285460000000000e-01 |
1.640000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.608870000000000e-01 |
-2.608870000000000e-01 |
1.300000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 up |
-2.012320000000000e-01 |
-2.012320000000000e-01 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-9.766153340000000e-03 |
-9.766153340000000e-03 |
4.880000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
-2.105714530000000e-03 |
-2.105714530000000e-03 |
1.050000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
-6.439855680000000e-03 |
-6.439855679999999e-03 |
3.220000000000000e-10 |
-8.673617379884035e-19 |
PASS |
| Force 2 (x) |
-1.483017170000000e-03 |
-1.483017170000000e-03 |
7.420000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
-2.539900960000000e-03 |
-2.539900960000000e-03 |
1.270000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
6.521957589999999e-04 |
6.521957589999999e-04 |
3.260000000000000e-18 |
0.000000000000000e+00 |
PASS |
| Force 3 (x) |
-1.865767410000000e-03 |
-1.865767410000000e-03 |
9.330000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 3 (y) |
2.029421330000000e-03 |
2.029421330000000e-03 |
1.010000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 3 (z) |
1.727302470000000e-03 |
1.727302470000000e-03 |
8.639999999999999e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (x) |
-1.284668450000000e-03 |
-1.284668450000000e-03 |
6.420000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (y) |
6.987314820000000e-04 |
6.987314820000000e-04 |
3.490000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (z) |
6.181729950000000e-04 |
6.181729950000000e-04 |
3.090000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 5 (x) |
-1.489240850000000e-02 |
-1.489240850000000e-02 |
7.450000000000000e-10 |
1.734723475976807e-18 |
PASS |
| Force 5 (y) |
-3.464389610000000e-03 |
-3.464389610000000e-03 |
1.730000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 5 (z) |
1.159509290000000e-02 |
1.159509290000000e-02 |
5.800000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 6 (x) |
1.680190030000000e-02 |
1.680190030000000e-02 |
8.400000000000000e-10 |
-3.469446951953614e-18 |
PASS |
| Force 6 (y) |
7.836513559999999e-03 |
7.836513559999999e-03 |
3.920000000000000e-17 |
0.000000000000000e+00 |
PASS |
| Force 6 (z) |
-3.904633560000000e-03 |
-3.904633560000000e-03 |
1.950000000000000e-10 |
-4.336808689942018e-19 |
PASS |
| Force 7 (x) |
1.366637930000000e-02 |
1.366637930000000e-02 |
6.830000000000000e-10 |
-1.734723475976807e-18 |
PASS |
| Force 7 (y) |
-4.168177550000000e-03 |
-4.168177550000000e-03 |
2.080000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 7 (z) |
-1.314538660000000e-02 |
-1.314538660000000e-02 |
6.570000000000000e-10 |
1.734723475976807e-18 |
PASS |