Input 10-vdw_d3_dna.02-gs_d3.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| van der Waals energy |
-1.168774800000000e-01 |
-1.168774800000000e-01 |
5.840000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.028070189600000e+02 |
-3.028070189600000e+02 |
1.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567972468000001e+01 |
-8.567972784000000e+01 |
3.920000000000000e-06 |
3.159999991453333e-06 |
PASS |
| Hartree energy |
3.356159261400000e+02 |
3.356159261400000e+02 |
1.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.115287763700000e+02 |
-1.115287763700000e+02 |
5.580000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-7.459629805000000e+01 |
-7.459629805000000e+01 |
3.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.068482307000000e+01 |
-1.068482311000000e+01 |
5.340000000000000e-08 |
3.999999975690116e-08 |
PASS |
| Kinetic energy |
1.740769732200000e+02 |
1.740769732200000e+02 |
8.700000000000000e-08 |
2.842170943040401e-14 |
PASS |
| External energy |
-8.194597756500000e+02 |
-8.194597756500001e+02 |
4.100000000000000e-07 |
1.136868377216160e-13 |
PASS |
| Eigenvalue 10 |
-9.697380000000000e-01 |
-9.697380000000000e-01 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 20 |
-7.419370000000000e-01 |
-7.419380000000000e-01 |
3.710000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 30 |
-5.529050000000000e-01 |
-5.529050000000000e-01 |
2.760000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 40 |
-3.948640000000000e-01 |
-3.948640000000000e-01 |
1.970000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 50 |
-3.264290000000000e-01 |
-3.264290000000000e-01 |
1.630000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 60 |
-2.699120000000000e-01 |
-2.699120000000000e-01 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-2.299490000000000e-01 |
-2.299490000000000e-01 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 80 |
-1.842300000000000e-01 |
-1.842300000000000e-01 |
9.210000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 90 |
-9.178799999999999e-02 |
-9.178800000000001e-02 |
9.179999999999999e-16 |
1.387778780781446e-17 |
PASS |
| Eigenvalue 100 |
3.995400000000000e-02 |
3.995400000000000e-02 |
2.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 110 |
9.971400000000000e-02 |
9.971400000000001e-02 |
9.970000000000000e-16 |
-1.387778780781446e-17 |
PASS |
| Force 10 (x) |
3.638826180000000e-01 |
3.638826180000000e-01 |
1.820000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 10 (y) |
6.778914250000000e-03 |
6.778914250000000e-03 |
3.390000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 10 (z) |
1.079917480000000e-01 |
1.079917480000000e-01 |
5.400000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 20 (x) |
-7.094885000000000e-03 |
-7.094885000000000e-03 |
3.550000000000000e-08 |
-8.673617379884035e-19 |
PASS |
| Force 20 (y) |
-1.064250100000000e-02 |
-1.064249890000000e-02 |
4.890000000000000e-09 |
-2.100000000282432e-09 |
PASS |
| Force 20 (z) |
3.256055220000000e-02 |
3.256055220000000e-02 |
1.630000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 30 (x) |
2.618735860000000e-02 |
2.618735860000000e-02 |
1.310000000000000e-09 |
-3.469446951953614e-18 |
PASS |
| Force 30 (y) |
-5.632086530000000e-03 |
-5.632086530000000e-03 |
2.820000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 30 (z) |
1.829551530000000e-01 |
1.829551530000000e-01 |
9.149999999999999e-09 |
0.000000000000000e+00 |
PASS |
| Force 40 (x) |
-9.577403340000000e-02 |
-9.577402100000000e-02 |
1.670000000000000e-08 |
-1.239999999902430e-08 |
PASS |
| Force 40 (y) |
-1.315888400000000e-03 |
-1.315891060000000e-03 |
2.850000000000000e-09 |
2.660000000213186e-09 |
PASS |
| Force 40 (z) |
-1.090837240000000e-01 |
-1.090837240000000e-01 |
5.450000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 50 (x) |
-3.454625240000000e-03 |
-3.454623270000000e-03 |
6.140000000000000e-09 |
-1.969999999934524e-09 |
PASS |
| Force 50 (y) |
-2.522541480000000e-03 |
-2.522541480000000e-03 |
1.260000000000000e-10 |
4.336808689942018e-19 |
PASS |
| Force 50 (z) |
6.501310189999999e-02 |
6.501310189999999e-02 |
6.500000000000000e-16 |
0.000000000000000e+00 |
PASS |
| Force 60 (x) |
-1.205511340000000e-01 |
-1.205511340000000e-01 |
6.030000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 60 (y) |
-7.291033970000000e-04 |
-7.291057000000000e-04 |
3.520000000000000e-09 |
2.303000000013385e-09 |
PASS |
| Force 60 (z) |
5.926145750000000e-02 |
5.926145200000001e-02 |
2.960000000000000e-08 |
5.499999997105043e-09 |
PASS |