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 |
-2.892198874000000e+01 |
-2.892198874000000e+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 |
-7.518651770000000e+00 |
-7.518651770000000e+00 |
3.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.035655250000000e+01 |
5.035655249999999e+01 |
5.040000000000000e-13 |
7.105427357601002e-15 |
PASS |
| Int[n*v_xc] |
-1.014045264000000e+01 |
-1.014045264000000e+01 |
5.070000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-7.255617240000000e+00 |
-7.255617239999999e+00 |
3.630000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Correlation energy |
-5.656730500000000e-01 |
-5.656730500000000e-01 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
-1.836890000000000e-03 |
-1.836890000000000e-03 |
9.180000000000000e-08 |
-2.168404344971009e-19 |
PASS |
| Kinetic energy |
2.099781652000000e+01 |
2.099781652000000e+01 |
1.050000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.190891152900000e+02 |
-1.190891152900000e+02 |
5.950000000000000e-10 |
1.421085471520200e-14 |
PASS |
| Non-local energy |
-7.495736530000000e+00 |
-7.495736530000000e+00 |
3.750000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 up |
-9.274430000000000e-01 |
-9.274430000000000e-01 |
4.640000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 up |
-7.487500000000000e-01 |
-7.487520000000000e-01 |
3.740000000000000e-05 |
1.999999999946489e-06 |
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) |
-9.767784260000001e-03 |
-9.767784260000001e-03 |
4.880000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
-2.103872580000000e-03 |
-2.103872580000000e-03 |
1.050000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
-6.437499290000000e-03 |
-6.437499290000001e-03 |
3.220000000000000e-16 |
8.673617379884035e-19 |
PASS |
| Force 2 (x) |
-1.483815970000000e-03 |
-1.483815970000000e-03 |
1.480000000000000e-17 |
2.168404344971009e-19 |
PASS |
| Force 2 (y) |
-2.541558330000000e-03 |
-2.541558330000000e-03 |
1.270000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
6.518975360000000e-04 |
6.518975360000000e-04 |
3.260000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 3 (x) |
-1.863928760000000e-03 |
-1.863928760000000e-03 |
9.320000000000001e-13 |
2.168404344971009e-19 |
PASS |
| Force 3 (y) |
2.028886670000000e-03 |
2.028886670000000e-03 |
1.010000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 3 (z) |
1.727745990000000e-03 |
1.727745990000000e-03 |
8.639999999999999e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (x) |
-1.284336250000000e-03 |
-1.284336250000000e-03 |
6.420000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (y) |
6.992614250000000e-04 |
6.992614250000000e-04 |
3.500000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 4 (z) |
6.159693660000000e-04 |
6.159693660000000e-04 |
3.080000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 5 (x) |
-1.489321590000000e-02 |
-1.489321590000000e-02 |
7.450000000000000e-10 |
1.734723475976807e-18 |
PASS |
| Force 5 (y) |
-3.464663960000000e-03 |
-3.464663960000000e-03 |
1.730000000000000e-10 |
4.336808689942018e-19 |
PASS |
| Force 5 (z) |
1.159540990000000e-02 |
1.159540990000000e-02 |
5.800000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 6 (x) |
1.680217280000000e-02 |
1.680217280000000e-02 |
8.400000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 6 (y) |
7.836737430000001e-03 |
7.836737430000001e-03 |
3.920000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 6 (z) |
-3.904688490000000e-03 |
-3.904688490000000e-03 |
1.950000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 7 (x) |
1.366654680000000e-02 |
1.366654680000000e-02 |
6.830000000000000e-10 |
-1.734723475976807e-18 |
PASS |
| Force 7 (y) |
-4.168301300000000e-03 |
-4.168301300000001e-03 |
4.170000000000000e-17 |
8.673617379884035e-19 |
PASS |
| Force 7 (z) |
-1.314561450000000e-02 |
-1.314561450000000e-02 |
6.570000000000000e-10 |
0.000000000000000e+00 |
PASS |