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 |
-3.028060293400000e+02 |
-3.028060295050000e+02 |
1.810000000000000e-07 |
1.650000172048749e-07 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567960545000000e+01 |
-8.567960545000000e+01 |
4.280000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.356150012200000e+02 |
3.356150013750000e+02 |
1.700000000000000e-07 |
-1.550000092720438e-07 |
PASS |
| Int[n*v_xc] |
-1.115285510100000e+02 |
-1.115285509600000e+02 |
5.580000000000000e-08 |
-4.999999703159119e-08 |
PASS |
| Exchange energy |
-7.459613559000000e+01 |
-7.459613555999999e+01 |
3.730000000000000e-07 |
-3.000000958763849e-08 |
PASS |
| Correlation energy |
-1.068481469000000e+01 |
-1.068481469000000e+01 |
5.340000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.740758274400000e+02 |
1.740758272200000e+02 |
2.370000000000000e-07 |
2.200000039920269e-07 |
PASS |
| External energy |
-8.194568874300001e+02 |
-8.194568874000000e+02 |
4.100000000000000e-07 |
-3.000002379849320e-08 |
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) |
3.639099140000000e-01 |
3.639099200000000e-01 |
1.820000000000000e-07 |
-5.999999996841865e-09 |
PASS |
| Force 10 (y) |
6.779859690000000e-03 |
6.779863320000000e-03 |
3.990000000000000e-09 |
-3.630000000240385e-09 |
PASS |
| Force 10 (z) |
1.080074980000000e-01 |
1.080074920000000e-01 |
6.600000000000000e-09 |
5.999999996841865e-09 |
PASS |
| Force 20 (x) |
-7.091213640000000e-03 |
-7.091202920000000e-03 |
1.180000000000000e-08 |
-1.071999999966572e-08 |
PASS |
| Force 20 (y) |
-1.064247600000000e-02 |
-1.064247030000000e-02 |
6.270000000000000e-09 |
-5.699999999775329e-09 |
PASS |
| Force 20 (z) |
3.256540580000000e-02 |
3.256541700000001e-02 |
1.630000000000000e-08 |
-1.120000000381927e-08 |
PASS |
| Force 30 (x) |
2.618824830000000e-02 |
2.618823600000000e-02 |
1.350000000000000e-08 |
1.230000000115861e-08 |
PASS |
| Force 30 (y) |
-5.632217420000000e-03 |
-5.632216420000001e-03 |
1.110000000000000e-09 |
-9.999999994736442e-10 |
PASS |
| Force 30 (z) |
1.829663930000000e-01 |
1.829664000000000e-01 |
9.150000000000000e-07 |
-6.999999996315509e-09 |
PASS |
| Force 40 (x) |
-9.578082030000000e-02 |
-9.578082610000001e-02 |
6.380000000000000e-09 |
5.800000008049366e-09 |
PASS |
| Force 40 (y) |
-1.315968570000000e-03 |
-1.315967700000000e-03 |
9.730000000000001e-10 |
-8.699999999930985e-10 |
PASS |
| Force 40 (z) |
-1.090915260000000e-01 |
-1.090915280000000e-01 |
5.450000000000000e-09 |
1.999999998947288e-09 |
PASS |
| Force 50 (x) |
-3.454534080000000e-03 |
-3.454538480000000e-03 |
4.840000000000000e-09 |
4.400000000199383e-09 |
PASS |
| Force 50 (y) |
-2.522689370000000e-03 |
-2.522688900000000e-03 |
5.120000000000000e-10 |
-4.699999998566962e-10 |
PASS |
| Force 50 (z) |
6.501823410000000e-02 |
6.501823210000000e-02 |
3.250000000000000e-09 |
1.999999998947288e-09 |
PASS |
| Force 60 (x) |
-1.205639770000000e-01 |
-1.205639840000000e-01 |
7.699999999999999e-09 |
6.999999996315509e-09 |
PASS |
| Force 60 (y) |
-7.290989250000000e-04 |
-7.290984600000000e-04 |
5.150000000000000e-10 |
-4.649999999850954e-10 |
PASS |
| Force 60 (z) |
5.926535260000000e-02 |
5.926535200000001e-02 |
2.960000000000000e-08 |
5.999999941330714e-10 |
PASS |