Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
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 | -3.028060282500000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -1.044999999066931e-05 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960404999999e+01 | -8.567960140000001e+01 | 2.910000000000000e-06 | -2.649999984782880e-06 | PASS |
| Hartree energy | 3.356150014800000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 7.649999986369949e-06 | PASS |
| Int[n*v_xc] | -1.115285507600000e+02 | -1.115285513400000e+02 | 8.140000000000000e-07 | 5.800000053568510e-07 | PASS |
| Exchange energy | -7.459613541000000e+01 | -7.459613582999999e+01 | 5.770000000000000e-07 | 4.199999921183917e-07 | 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 | -8.194568865900000e+02 | -8.194568805599999e+02 | 6.640000000000000e-06 | -6.030000008649949e-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) | 3.639100060000000e-01 | 3.639100000000000e-01 | 1.820000000000000e-04 | 5.999999996841865e-09 | PASS |
| Force 10 (y) | 6.779866570000000e-03 | 6.780263200000000e-03 | 5.360000000000000e-07 | -3.966299999998146e-07 | PASS |
| Force 10 (z) | 1.080073620000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -6.879999999986897e-07 | PASS |
| Force 20 (x) | -7.091174120000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 1.447000000003376e-07 | PASS |
| Force 20 (y) | -1.064247940000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -2.319999999923772e-08 | PASS |
| Force 20 (z) | 3.256543150000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 5.890000000230433e-08 | PASS |
| Force 30 (x) | 2.618820330000000e-02 | 2.618820910000000e-02 | 1.200000000000000e-08 | -5.799999997641025e-09 | PASS |
| Force 30 (y) | -5.632206930000000e-03 | -5.632223480000000e-03 | 1.850000000000000e-08 | 1.655000000065632e-08 | PASS |
| Force 30 (z) | 1.829663560000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -4.400000000459592e-08 | PASS |
| Force 40 (x) | -9.578083370000000e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.783999999867893e-07 | PASS |
| Force 40 (y) | -1.315962020000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -2.995000000023847e-08 | PASS |
| Force 40 (z) | -1.090915290000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.309999999865585e-07 | PASS |
| Force 50 (x) | -3.454541070000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 9.930000000220318e-09 | PASS |
| Force 50 (y) | -2.522683900000000e-03 | -2.522685760000000e-03 | 4.970000000000000e-09 | 1.860000000374062e-09 | PASS |
| Force 50 (z) | 6.501821870000001e-02 | 6.501817530000001e-02 | 4.770000000000000e-08 | 4.339999999658506e-08 | PASS |
| Force 60 (x) | -1.205639780000000e-01 | -1.205639990000000e-01 | 3.470000000000000e-08 | 2.100000000282432e-08 | PASS |
| Force 60 (y) | -7.290914870000000e-04 | -7.290869600000000e-04 | 7.280000000000000e-09 | -4.527000000017177e-09 | PASS |
| Force 60 (z) | 5.926536360000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 3.659999999600094e-08 | PASS |