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 |
-3.028060280500000e+02 |
-3.028060178000000e+02 |
1.150000000000000e-05 |
-1.025000000254295e-05 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567960392000001e+01 |
-8.567960110499999e+01 |
3.240000000000000e-06 |
-2.815000016198610e-06 |
PASS |
| Hartree energy |
3.356150014100000e+02 |
3.356149938300000e+02 |
8.410000000000001e-06 |
7.579999987683550e-06 |
PASS |
| Int[n*v_xc] |
-1.115285507600000e+02 |
-1.115285506400000e+02 |
1.500000000000000e-07 |
-1.199999957179898e-07 |
PASS |
| Exchange energy |
-7.459613541000000e+01 |
-7.459613532500001e+01 |
1.500000000000000e-07 |
-8.499999637479050e-08 |
PASS |
| Correlation energy |
-1.068481468000000e+01 |
-1.068481471000000e+01 |
5.340000000000000e-08 |
2.999999892949745e-08 |
PASS |
| Kinetic energy |
1.740758261600000e+02 |
1.740758280600000e+02 |
2.570000000000000e-06 |
-1.900000000887303e-06 |
PASS |
| External energy |
-8.194568865200000e+02 |
-8.194568794900000e+02 |
7.830000000000000e-06 |
-7.030000006125192e-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) |
3.639100080000000e-01 |
3.639100000000000e-01 |
1.820000000000000e-04 |
7.999999995789153e-09 |
PASS |
| Force 10 (y) |
6.779858850000000e-03 |
6.779695800000000e-03 |
1.880000000000000e-07 |
1.630499999998730e-07 |
PASS |
| Force 10 (z) |
1.080073770000000e-01 |
1.080080500000000e-01 |
7.550000000000000e-07 |
-6.729999999927072e-07 |
PASS |
| Force 20 (x) |
-7.091174170000000e-03 |
-7.091318820000000e-03 |
1.600000000000000e-07 |
1.446500000005374e-07 |
PASS |
| Force 20 (y) |
-1.064247840000000e-02 |
-1.064245620000000e-02 |
2.550000000000000e-08 |
-2.219999999976408e-08 |
PASS |
| Force 20 (z) |
3.256543060000000e-02 |
3.256537260000000e-02 |
7.249999999999999e-08 |
5.800000000416583e-08 |
PASS |
| Force 30 (x) |
2.618820300000000e-02 |
2.618820200000000e-02 |
1.980000000000000e-08 |
9.999999994736442e-10 |
PASS |
| Force 30 (y) |
-5.632207100000000e-03 |
-5.632202260000000e-03 |
8.830000000000000e-09 |
-4.839999999742273e-09 |
PASS |
| Force 30 (z) |
1.829663550000000e-01 |
1.829664000000000e-01 |
9.150000000000000e-07 |
-4.500000000406956e-08 |
PASS |
| Force 40 (x) |
-9.578083210000000e-02 |
-9.578045530000001e-02 |
4.180000000000000e-07 |
-3.767999999931826e-07 |
PASS |
| Force 40 (y) |
-1.315961310000000e-03 |
-1.315932070000000e-03 |
3.310000000000000e-08 |
-2.924000000025656e-08 |
PASS |
| Force 40 (z) |
-1.090915310000000e-01 |
-1.090916600000000e-01 |
1.400000000000000e-07 |
1.289999999876112e-07 |
PASS |
| Force 50 (x) |
-3.454541530000000e-03 |
-3.454551000000000e-03 |
1.730000000000000e-08 |
9.470000000323664e-09 |
PASS |
| Force 50 (y) |
-2.522683940000000e-03 |
-2.522675920000000e-03 |
9.060000000000000e-09 |
-8.020000000046046e-09 |
PASS |
| Force 50 (z) |
6.501821780000000e-02 |
6.501817530000001e-02 |
4.770000000000000e-08 |
4.249999999150766e-08 |
PASS |
| Force 60 (x) |
-1.205639780000000e-01 |
-1.205639990000000e-01 |
3.470000000000000e-08 |
2.100000000282432e-08 |
PASS |
| Force 60 (y) |
-7.290914010000000e-04 |
-7.290842500000000e-04 |
1.020000000000000e-08 |
-7.150999999940531e-09 |
PASS |
| Force 60 (z) |
5.926536230000000e-02 |
5.926532700000001e-02 |
4.020000000000000e-08 |
3.529999999252187e-08 |
PASS |