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 |
-3.028060084500000e+02 |
-3.028060178000000e+02 |
1.150000000000000e-05 |
9.350000027552596e-06 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567959816000000e+01 |
-8.567960110499999e+01 |
3.240000000000000e-06 |
2.944999991427721e-06 |
PASS |
| Hartree energy |
3.356149875100000e+02 |
3.356149938300000e+02 |
8.410000000000001e-06 |
-6.320000011328375e-06 |
PASS |
| Int[n*v_xc] |
-1.115285505100000e+02 |
-1.115285506400000e+02 |
1.430000000000000e-07 |
1.300000036508209e-07 |
PASS |
| Exchange energy |
-7.459613523000000e+01 |
-7.459613532500001e+01 |
1.040000000000000e-07 |
9.500000430762157e-08 |
PASS |
| Correlation energy |
-1.068481467000000e+01 |
-1.068481471000000e+01 |
5.340000000000000e-08 |
3.999999975690116e-08 |
PASS |
| Kinetic energy |
1.740758257200000e+02 |
1.740758280600000e+02 |
2.570000000000000e-06 |
-2.339999980449647e-06 |
PASS |
| External energy |
-8.194568723700000e+02 |
-8.194568794900000e+02 |
7.830000000000000e-06 |
7.119999963833834e-06 |
PASS |
| Eigenvalue 10 |
-9.697430000000000e-01 |
-9.697380000000000e-01 |
4.850000000000000e-05 |
-5.000000000032756e-06 |
PASS |
| Eigenvalue 20 |
-7.419390000000000e-01 |
-7.419380000000000e-01 |
3.710000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 30 |
-5.529040000000000e-01 |
-5.529050000000000e-01 |
2.760000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 40 |
-3.948620000000000e-01 |
-3.948640000000000e-01 |
1.970000000000000e-05 |
2.000000000002000e-06 |
PASS |
| Eigenvalue 50 |
-3.264270000000000e-01 |
-3.264290000000000e-01 |
1.630000000000000e-05 |
2.000000000002000e-06 |
PASS |
| Eigenvalue 60 |
-2.699120000000000e-01 |
-2.699120000000000e-01 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-2.299470000000000e-01 |
-2.299490000000000e-01 |
1.150000000000000e-05 |
1.999999999974245e-06 |
PASS |
| Eigenvalue 80 |
-1.842290000000000e-01 |
-1.842300000000000e-01 |
9.210000000000000e-05 |
1.000000000001000e-06 |
PASS |
| Eigenvalue 90 |
-9.178799999999999e-02 |
-9.178800000000001e-02 |
9.179999999999999e-16 |
1.387778780781446e-17 |
PASS |
| Eigenvalue 100 |
3.995600000000000e-02 |
3.995400000000000e-02 |
2.000000000000000e-05 |
1.999999999995061e-06 |
PASS |
| Eigenvalue 110 |
9.971500000000000e-02 |
9.971500000000000e-02 |
4.990000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 10 (x) |
3.639105540000000e-01 |
3.639100000000000e-01 |
1.820000000000000e-04 |
5.539999999859546e-07 |
PASS |
| Force 10 (y) |
6.779525080000000e-03 |
6.779695800000000e-03 |
1.880000000000000e-07 |
-1.707199999995829e-07 |
PASS |
| Force 10 (z) |
1.080083280000000e-01 |
1.080080500000000e-01 |
7.550000000000000e-07 |
2.780000000063287e-07 |
PASS |
| Force 20 (x) |
-7.091339710000000e-03 |
-7.091318820000000e-03 |
1.600000000000000e-07 |
-2.088999999979441e-08 |
PASS |
| Force 20 (y) |
-1.064243630000000e-02 |
-1.064245620000000e-02 |
2.550000000000000e-08 |
1.990000000028080e-08 |
PASS |
| Force 20 (z) |
3.256538940000000e-02 |
3.256537260000000e-02 |
7.249999999999999e-08 |
1.680000000225945e-08 |
PASS |
| Force 30 (x) |
2.618818480000000e-02 |
2.618820200000000e-02 |
1.980000000000000e-08 |
-1.720000000066113e-08 |
PASS |
| Force 30 (y) |
-5.632197280000000e-03 |
-5.632202260000000e-03 |
8.830000000000000e-09 |
4.980000000050222e-09 |
PASS |
| Force 30 (z) |
1.829663250000000e-01 |
1.829664000000000e-01 |
9.150000000000000e-07 |
-7.499999998827889e-08 |
PASS |
| Force 40 (x) |
-9.578079670000000e-02 |
-9.578045530000001e-02 |
4.180000000000000e-07 |
-3.413999999923867e-07 |
PASS |
| Force 40 (y) |
-1.315900720000000e-03 |
-1.315932070000000e-03 |
3.310000000000000e-08 |
3.134999999984851e-08 |
PASS |
| Force 40 (z) |
-1.090917720000000e-01 |
-1.090916600000000e-01 |
1.400000000000000e-07 |
-1.120000000104371e-07 |
PASS |
| Force 50 (x) |
-3.454566810000000e-03 |
-3.454551000000000e-03 |
1.730000000000000e-08 |
-1.580999999971008e-08 |
PASS |
| Force 50 (y) |
-2.522667690000000e-03 |
-2.522675920000000e-03 |
9.060000000000000e-09 |
8.230000000074289e-09 |
PASS |
| Force 50 (z) |
6.501816390000000e-02 |
6.501817530000001e-02 |
4.770000000000000e-08 |
-1.140000001342845e-08 |
PASS |
| Force 60 (x) |
-1.205639930000000e-01 |
-1.205639990000000e-01 |
3.470000000000000e-08 |
6.000000010719653e-09 |
PASS |
| Force 60 (y) |
-7.290767770000000e-04 |
-7.290842500000000e-04 |
1.020000000000000e-08 |
7.473000000063346e-09 |
PASS |
| Force 60 (z) |
5.926532100000000e-02 |
5.926532700000001e-02 |
4.020000000000000e-08 |
-6.000000003780759e-09 |
PASS |