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 |
-3.028060266600000e+02 |
-3.028060178000000e+02 |
1.150000000000000e-05 |
-8.859999979904387e-06 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567960384000000e+01 |
-8.567960110499999e+01 |
3.240000000000000e-06 |
-2.735000009579380e-06 |
PASS |
| Hartree energy |
3.356150000600000e+02 |
3.356149938300000e+02 |
8.410000000000001e-06 |
6.229999996776314e-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 |
1.740758257600000e+02 |
1.740758280600000e+02 |
2.570000000000000e-06 |
-2.300000005561742e-06 |
PASS |
| External energy |
-8.194568848800000e+02 |
-8.194568794900000e+02 |
7.830000000000000e-06 |
-5.389999955696112e-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) |
3.639100030000000e-01 |
3.639100000000000e-01 |
1.820000000000000e-04 |
2.999999970665357e-09 |
PASS |
| Force 10 (y) |
6.779851430000000e-03 |
6.779695800000000e-03 |
1.880000000000000e-07 |
1.556300000000316e-07 |
PASS |
| Force 10 (z) |
1.080074120000000e-01 |
1.080080500000000e-01 |
7.550000000000000e-07 |
-6.379999999972519e-07 |
PASS |
| Force 20 (x) |
-7.091204140000000e-03 |
-7.091318820000000e-03 |
1.600000000000000e-07 |
1.146800000005957e-07 |
PASS |
| Force 20 (y) |
-1.064247760000000e-02 |
-1.064245620000000e-02 |
2.550000000000000e-08 |
-2.139999999949127e-08 |
PASS |
| Force 20 (z) |
3.256543840000000e-02 |
3.256537260000000e-02 |
7.249999999999999e-08 |
6.580000000422359e-08 |
PASS |
| Force 30 (x) |
2.618820950000000e-02 |
2.618820200000000e-02 |
1.980000000000000e-08 |
7.499999999521778e-09 |
PASS |
| Force 30 (y) |
-5.632210050000000e-03 |
-5.632202260000000e-03 |
8.830000000000000e-09 |
-7.790000000097719e-09 |
PASS |
| Force 30 (z) |
1.829663590000000e-01 |
1.829664000000000e-01 |
9.150000000000000e-07 |
-4.100000000617499e-08 |
PASS |
| Force 40 (x) |
-9.578083279999999e-02 |
-9.578045530000001e-02 |
4.180000000000000e-07 |
-3.774999999817119e-07 |
PASS |
| Force 40 (y) |
-1.315961730000000e-03 |
-1.315932070000000e-03 |
3.310000000000000e-08 |
-2.966000000009621e-08 |
PASS |
| Force 40 (z) |
-1.090915400000000e-01 |
-1.090916600000000e-01 |
1.400000000000000e-07 |
1.199999999923484e-07 |
PASS |
| Force 50 (x) |
-3.454538970000000e-03 |
-3.454551000000000e-03 |
1.730000000000000e-08 |
1.203000000006907e-08 |
PASS |
| Force 50 (y) |
-2.522684260000000e-03 |
-2.522675920000000e-03 |
9.060000000000000e-09 |
-8.340000000068432e-09 |
PASS |
| Force 50 (z) |
6.501821680000000e-02 |
6.501817530000001e-02 |
4.770000000000000e-08 |
4.149999999203402e-08 |
PASS |
| Force 60 (x) |
-1.205639690000000e-01 |
-1.205639990000000e-01 |
3.470000000000000e-08 |
2.999999999808711e-08 |
PASS |
| Force 60 (y) |
-7.290933070000000e-04 |
-7.290842500000000e-04 |
1.020000000000000e-08 |
-9.056999999913946e-09 |
PASS |
| Force 60 (z) |
5.926535850000000e-02 |
5.926532700000001e-02 |
4.020000000000000e-08 |
3.149999999035868e-08 |
PASS |