Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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 | -3.028060281000000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -1.029999998536368e-05 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960394000001e+01 | -8.567960110499999e+01 | 3.240000000000000e-06 | -2.835000017853417e-06 | PASS |
| Hartree energy | 3.356150014400000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 7.610000011482043e-06 | PASS |
| Int[n*v_xc] | -1.115285507600000e+02 | -1.115285506400000e+02 | 1.430000000000000e-07 | -1.199999957179898e-07 | PASS |
| Exchange energy | -7.459613541000000e+01 | -7.459613532500001e+01 | 1.040000000000000e-07 | -8.499999637479050e-08 | PASS |
| Correlation energy | -1.068481468000000e+01 | -1.068481471000000e+01 | 5.340000000000000e-08 | 2.999999892949745e-08 | PASS |
| Kinetic energy | 1.740758261700000e+02 | 1.740758280600000e+02 | 2.570000000000000e-06 | -1.889999992954472e-06 | PASS |
| External energy | -8.194568865500000e+02 | -8.194568794900000e+02 | 7.830000000000000e-06 | -7.060000029923685e-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) | 6.779860810000000e-03 | 6.779695800000000e-03 | 1.880000000000000e-07 | 1.650099999998475e-07 | PASS |
| Force 10 (z) | 1.080073770000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -6.729999999927072e-07 | PASS |
| Force 20 (x) | -7.091174070000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 1.447500000001378e-07 | PASS |
| Force 20 (y) | -1.064247850000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -2.229999999936449e-08 | PASS |
| Force 20 (z) | 3.256543060000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 5.800000000416583e-08 | PASS |
| Force 30 (x) | 2.618820310000000e-02 | 2.618820200000000e-02 | 1.980000000000000e-08 | 1.100000000808787e-09 | PASS |
| Force 30 (y) | -5.632207080000000e-03 | -5.632202260000000e-03 | 8.830000000000000e-09 | -4.819999999822189e-09 | PASS |
| Force 30 (z) | 1.829663550000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -4.500000000406956e-08 | PASS |
| Force 40 (x) | -9.578083190000000e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.765999999905123e-07 | PASS |
| Force 40 (y) | -1.315961340000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -2.927000000013669e-08 | PASS |
| Force 40 (z) | -1.090915300000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.299999999870849e-07 | PASS |
| Force 50 (x) | -3.454541400000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 9.600000000237890e-09 | PASS |
| Force 50 (y) | -2.522683930000000e-03 | -2.522675920000000e-03 | 9.060000000000000e-09 | -8.010000000086004e-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) | -7.290913910000000e-04 | -7.290842500000000e-04 | 1.020000000000000e-08 | -7.140999999980489e-09 | PASS |
| Force 60 (z) | 5.926536230000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 3.529999999252187e-08 | PASS |