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 |
-3.028060240600000e+02 |
-3.028060178000000e+02 |
1.150000000000000e-05 |
-6.260000020574807e-06 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567960273000000e+01 |
-8.567960110499999e+01 |
3.240000000000000e-06 |
-1.625000010108124e-06 |
PASS |
| Hartree energy |
3.356149985800000e+02 |
3.356149938300000e+02 |
8.410000000000001e-06 |
4.750000016429112e-06 |
PASS |
| Int[n*v_xc] |
-1.115285506100000e+02 |
-1.115285506400000e+02 |
1.430000000000000e-07 |
3.000000958763849e-08 |
PASS |
| Exchange energy |
-7.459613530000000e+01 |
-7.459613532500001e+01 |
1.040000000000000e-07 |
2.500000562122295e-08 |
PASS |
| Correlation energy |
-1.068481467000000e+01 |
-1.068481471000000e+01 |
5.340000000000000e-08 |
3.999999975690116e-08 |
PASS |
| Kinetic energy |
1.740758257800000e+02 |
1.740758280600000e+02 |
2.570000000000000e-06 |
-2.279999989696080e-06 |
PASS |
| External energy |
-8.194568834200001e+02 |
-8.194568794900000e+02 |
7.830000000000000e-06 |
-3.930000048057991e-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) |
3.639100420000000e-01 |
3.639100000000000e-01 |
1.820000000000000e-04 |
4.199999997789305e-08 |
PASS |
| Force 10 (y) |
6.779794130000000e-03 |
6.779695800000000e-03 |
1.880000000000000e-07 |
9.833000000000758e-08 |
PASS |
| Force 10 (z) |
1.080074610000000e-01 |
1.080080500000000e-01 |
7.550000000000000e-07 |
-5.889999999952877e-07 |
PASS |
| Force 20 (x) |
-7.091207860000000e-03 |
-7.091318820000000e-03 |
1.600000000000000e-07 |
1.109600000007149e-07 |
PASS |
| Force 20 (y) |
-1.064247310000000e-02 |
-1.064245620000000e-02 |
2.550000000000000e-08 |
-1.690000000012515e-08 |
PASS |
| Force 20 (z) |
3.256543830000000e-02 |
3.256537260000000e-02 |
7.249999999999999e-08 |
6.570000000288845e-08 |
PASS |
| Force 30 (x) |
2.618820380000000e-02 |
2.618820200000000e-02 |
1.980000000000000e-08 |
1.799999999746449e-09 |
PASS |
| Force 30 (y) |
-5.632208440000000e-03 |
-5.632202260000000e-03 |
8.830000000000000e-09 |
-6.179999999592067e-09 |
PASS |
| Force 30 (z) |
1.829663540000000e-01 |
1.829664000000000e-01 |
9.150000000000000e-07 |
-4.600000000354321e-08 |
PASS |
| Force 40 (x) |
-9.578081480000000e-02 |
-9.578045530000001e-02 |
4.180000000000000e-07 |
-3.594999999911863e-07 |
PASS |
| Force 40 (y) |
-1.315951820000000e-03 |
-1.315932070000000e-03 |
3.310000000000000e-08 |
-1.975000000022965e-08 |
PASS |
| Force 40 (z) |
-1.090915400000000e-01 |
-1.090916600000000e-01 |
1.400000000000000e-07 |
1.199999999923484e-07 |
PASS |
| Force 50 (x) |
-3.454544420000000e-03 |
-3.454551000000000e-03 |
1.730000000000000e-08 |
6.580000000162151e-09 |
PASS |
| Force 50 (y) |
-2.522682560000000e-03 |
-2.522675920000000e-03 |
9.060000000000000e-09 |
-6.639999999922402e-09 |
PASS |
| Force 50 (z) |
6.501821310000000e-02 |
6.501817530000001e-02 |
4.770000000000000e-08 |
3.779999999120598e-08 |
PASS |
| Force 60 (x) |
-1.205639770000000e-01 |
-1.205639990000000e-01 |
3.470000000000000e-08 |
2.200000000229796e-08 |
PASS |
| Force 60 (y) |
-7.290909720000000e-04 |
-7.290842500000000e-04 |
1.020000000000000e-08 |
-6.721999999920007e-09 |
PASS |
| Force 60 (z) |
5.926535420000000e-02 |
5.926532700000001e-02 |
4.020000000000000e-08 |
2.719999999539757e-08 |
PASS |