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 |
-3.028060269900000e+02 |
-3.028060178000000e+02 |
1.150000000000000e-05 |
-9.190000014314137e-06 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567960400000000e+01 |
-8.567960110499999e+01 |
3.240000000000000e-06 |
-2.895000008606985e-06 |
PASS |
| Hartree energy |
3.356150002300000e+02 |
3.356149938300000e+02 |
8.410000000000001e-06 |
6.400000017947605e-06 |
PASS |
| Int[n*v_xc] |
-1.115285505900000e+02 |
-1.115285506400000e+02 |
1.430000000000000e-07 |
5.000001124244591e-08 |
PASS |
| Exchange energy |
-7.459613529000001e+01 |
-7.459613532500001e+01 |
1.040000000000000e-07 |
3.499999934319931e-08 |
PASS |
| Correlation energy |
-1.068481467000000e+01 |
-1.068481471000000e+01 |
5.340000000000000e-08 |
3.999999975690116e-08 |
PASS |
| Kinetic energy |
1.740758257100000e+02 |
1.740758280600000e+02 |
2.570000000000000e-06 |
-2.349999988382478e-06 |
PASS |
| External energy |
-8.194568850100000e+02 |
-8.194568794900000e+02 |
7.830000000000000e-06 |
-5.519999945136078e-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) |
3.639099950000000e-01 |
3.639100000000000e-01 |
1.820000000000000e-04 |
-5.000000025123796e-09 |
PASS |
| Force 10 (y) |
6.779853480000000e-03 |
6.779695800000000e-03 |
1.880000000000000e-07 |
1.576800000005138e-07 |
PASS |
| Force 10 (z) |
1.080074050000000e-01 |
1.080080500000000e-01 |
7.550000000000000e-07 |
-6.449999999935674e-07 |
PASS |
| Force 20 (x) |
-7.091204920000000e-03 |
-7.091318820000000e-03 |
1.600000000000000e-07 |
1.139000000002430e-07 |
PASS |
| Force 20 (y) |
-1.064247820000000e-02 |
-1.064245620000000e-02 |
2.550000000000000e-08 |
-2.199999999882851e-08 |
PASS |
| Force 20 (z) |
3.256543850000000e-02 |
3.256537260000000e-02 |
7.249999999999999e-08 |
6.590000000555873e-08 |
PASS |
| Force 30 (x) |
2.618821100000000e-02 |
2.618820200000000e-02 |
1.980000000000000e-08 |
8.999999998732244e-09 |
PASS |
| Force 30 (y) |
-5.632210440000000e-03 |
-5.632202260000000e-03 |
8.830000000000000e-09 |
-8.180000000274079e-09 |
PASS |
| Force 30 (z) |
1.829663600000000e-01 |
1.829664000000000e-01 |
9.150000000000000e-07 |
-4.000000000670134e-08 |
PASS |
| Force 40 (x) |
-9.578083720000000e-02 |
-9.578045530000001e-02 |
4.180000000000000e-07 |
-3.818999999849471e-07 |
PASS |
| Force 40 (y) |
-1.315962630000000e-03 |
-1.315932070000000e-03 |
3.310000000000000e-08 |
-3.056000000018627e-08 |
PASS |
| Force 40 (z) |
-1.090915400000000e-01 |
-1.090916600000000e-01 |
1.400000000000000e-07 |
1.199999999923484e-07 |
PASS |
| Force 50 (x) |
-3.454537950000000e-03 |
-3.454551000000000e-03 |
1.730000000000000e-08 |
1.305000000033016e-08 |
PASS |
| Force 50 (y) |
-2.522684600000000e-03 |
-2.522675920000000e-03 |
9.060000000000000e-09 |
-8.680000000010901e-09 |
PASS |
| Force 50 (z) |
6.501821739999999e-02 |
6.501817530000001e-02 |
4.770000000000000e-08 |
4.209999998616709e-08 |
PASS |
| Force 60 (x) |
-1.205639680000000e-01 |
-1.205639990000000e-01 |
3.470000000000000e-08 |
3.100000001143854e-08 |
PASS |
| Force 60 (y) |
-7.290937400000000e-04 |
-7.290842500000000e-04 |
1.020000000000000e-08 |
-9.489999999918487e-09 |
PASS |
| Force 60 (z) |
5.926535910000000e-02 |
5.926532700000001e-02 |
4.020000000000000e-08 |
3.209999999143065e-08 |
PASS |