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 |
-2.812060271000000e+01 |
-2.812060271000000e+01 |
1.410000000000000e-07 |
-3.552713678800501e-15 |
PASS |
| Ion-ion energy |
2.663589006000000e+01 |
2.663589006000000e+01 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.826763750000000e+00 |
-7.826763750000000e+00 |
3.910000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.918544532000000e+01 |
4.918544532000000e+01 |
2.460000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-9.875261500000001e+00 |
-9.875261500000001e+00 |
4.940000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-7.049359290000000e+00 |
-7.049359290000000e+00 |
3.520000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.683490100000000e-01 |
-5.683490100000000e-01 |
2.840000000000000e-07 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
-1.836890000000000e-03 |
-1.836890000000000e-03 |
9.180000000000000e-08 |
-2.168404344971009e-19 |
PASS |
| Kinetic energy |
1.857653411000000e+01 |
1.857653411000000e+01 |
9.290000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.148989276900000e+02 |
-1.148989276900000e+02 |
5.740000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Non-local energy |
-4.793935280000000e+00 |
-4.793935280000000e+00 |
2.400000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 up |
-1.026574000000000e+00 |
-1.026574000000000e+00 |
5.130000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue 2 up |
-8.037400000000000e-01 |
-8.037400000000000e-01 |
4.020000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-4.882510000000000e-01 |
-4.882510000000000e-01 |
2.440000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.043450000000000e-01 |
-4.043450000000000e-01 |
2.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
-4.027550000000000e-01 |
-4.027550000000000e-01 |
2.010000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 up |
-3.370480000000000e-01 |
-3.370480000000000e-01 |
1.690000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.492870000000000e-01 |
-2.492870000000000e-01 |
1.250000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 up |
-2.013820000000000e-01 |
-2.013820000000000e-01 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
1.754557910000000e-03 |
1.754557910000000e-03 |
8.770000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
-2.749935400000000e-02 |
-2.749935400000000e-02 |
1.370000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
-3.136261010000000e-02 |
-3.136261010000000e-02 |
1.570000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (x) |
7.914962629999999e-03 |
7.914962629999999e-03 |
3.960000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
2.362849920000000e-02 |
2.362849920000000e-02 |
1.180000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
7.452568630000000e-03 |
7.452568630000000e-03 |
7.450000000000000e-17 |
0.000000000000000e+00 |
PASS |
| Force 3 (x) |
-2.491926210000000e-02 |
-2.491926210000000e-02 |
1.250000000000000e-09 |
3.469446951953614e-18 |
PASS |
| Force 3 (y) |
1.256847600000000e-02 |
1.256847600000000e-02 |
6.280000000000000e-09 |
-1.734723475976807e-18 |
PASS |
| Force 3 (z) |
-1.931224420000000e-03 |
-1.931224420000000e-03 |
9.659999999999999e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (x) |
-6.935319420000000e-03 |
-6.935319420000001e-03 |
3.470000000000000e-10 |
8.673617379884035e-19 |
PASS |
| Force 4 (y) |
-5.641535940000000e-03 |
-5.641535940000000e-03 |
2.820000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 4 (z) |
2.684367620000000e-02 |
2.684367620000000e-02 |
1.340000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 5 (x) |
-6.844685170000001e-02 |
-6.844685170000001e-02 |
3.420000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 5 (y) |
-8.752172630000001e-03 |
-8.752172630000001e-03 |
4.380000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 5 (z) |
4.506194300000000e-02 |
4.506194300000000e-02 |
2.250000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 6 (x) |
4.527030720000000e-02 |
4.527030720000000e-02 |
2.260000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 6 (y) |
3.789184520000000e-02 |
3.789184520000000e-02 |
1.890000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 6 (z) |
-7.154572700000000e-03 |
-7.154572700000000e-03 |
3.580000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 7 (x) |
4.144815740000000e-02 |
4.144815740000000e-02 |
4.140000000000000e-16 |
-6.938893903907228e-18 |
PASS |
| Force 7 (y) |
-2.425294550000000e-02 |
-2.425294550000000e-02 |
1.210000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 7 (z) |
-4.294460080000000e-02 |
-4.294460080000000e-02 |
2.150000000000000e-09 |
0.000000000000000e+00 |
PASS |