Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss-serial-debug: [foss2023a-serial]
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 | -3.028060280800000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -1.027999996949802e-05 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960382000000e+01 | -8.567960110499999e+01 | 3.240000000000000e-06 | -2.715000007924573e-06 | PASS |
| Hartree energy | 3.356150015400000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 7.709999977123516e-06 | PASS |
| Int[n*v_xc] | -1.115285507700000e+02 | -1.115285506400000e+02 | 1.430000000000000e-07 | -1.299999894399662e-07 | PASS |
| Exchange energy | -7.459613542000000e+01 | -7.459613532500001e+01 | 1.040000000000000e-07 | -9.499999009676685e-08 | PASS |
| Correlation energy | -1.068481468000000e+01 | -1.068481471000000e+01 | 5.340000000000000e-08 | 2.999999892949745e-08 | PASS |
| Kinetic energy | 1.740758262100000e+02 | 1.740758280600000e+02 | 2.570000000000000e-06 | -1.849999989644857e-06 | PASS |
| External energy | -8.194568866800000e+02 | -8.194568794900000e+02 | 7.830000000000000e-06 | -7.190000019363652e-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) | 3.639099920000000e-01 | 3.639100000000000e-01 | 1.820000000000000e-04 | -7.999999995789153e-09 | PASS |
| Force 10 (y) | 6.779873180000000e-03 | 6.779695800000000e-03 | 1.880000000000000e-07 | 1.773799999998590e-07 | PASS |
| Force 10 (z) | 1.080073880000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -6.619999999984971e-07 | PASS |
| Force 20 (x) | -7.091174360000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 1.444600000004292e-07 | PASS |
| Force 20 (y) | -1.064247850000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -2.229999999936449e-08 | PASS |
| Force 20 (z) | 3.256543030000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 5.770000000709929e-08 | PASS |
| Force 30 (x) | 2.618820300000000e-02 | 2.618820200000000e-02 | 1.980000000000000e-08 | 9.999999994736442e-10 | PASS |
| Force 30 (y) | -5.632207400000000e-03 | -5.632202260000000e-03 | 8.830000000000000e-09 | -5.140000000278255e-09 | PASS |
| Force 30 (z) | 1.829663540000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -4.600000000354321e-08 | PASS |
| Force 40 (x) | -9.578082609999999e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.707999999824629e-07 | PASS |
| Force 40 (y) | -1.315960750000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -2.868000000010897e-08 | PASS |
| Force 40 (z) | -1.090915310000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.289999999876112e-07 | PASS |
| Force 50 (x) | -3.454541700000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 9.300000000135589e-09 | PASS |
| Force 50 (y) | -2.522684100000000e-03 | -2.522675920000000e-03 | 9.060000000000000e-09 | -8.179999999840398e-09 | PASS |
| Force 50 (z) | 6.501821730000000e-02 | 6.501817530000001e-02 | 4.770000000000000e-08 | 4.199999999177084e-08 | PASS |
| Force 60 (x) | -1.205639790000000e-01 | -1.205639990000000e-01 | 3.470000000000000e-08 | 2.000000000335067e-08 | PASS |
| Force 60 (y) | -7.290914220000000e-04 | -7.290842500000000e-04 | 1.020000000000000e-08 | -7.171999999965040e-09 | PASS |
| Force 60 (z) | 5.926536150000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 3.449999999571851e-08 | PASS |