Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
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 | -3.028060296700000e+02 | -3.028060295050000e+02 | 1.810000000000000e-07 | -1.649999603614560e-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 | 3.356150015300000e+02 | 3.356150013750000e+02 | 1.700000000000000e-07 | 1.549999524286250e-07 | PASS |
| Int[n*v_xc] | -1.115285509200000e+02 | -1.115285509600000e+02 | 5.580000000000000e-08 | 4.000000330961484e-08 | PASS |
| Exchange energy | -7.459613553000000e+01 | -7.459613555999999e+01 | 3.730000000000000e-07 | 2.999999537678377e-08 | PASS |
| Correlation energy | -1.068481469000000e+01 | -1.068481469000000e+01 | 5.340000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.740758270100000e+02 | 1.740758272200000e+02 | 2.370000000000000e-07 | -2.099999960591958e-07 | PASS |
| External energy | -8.194568873600000e+02 | -8.194568874000000e+02 | 4.100000000000000e-07 | 4.000003173132427e-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) | 3.639099300000000e-01 | 3.639099200000000e-01 | 1.820000000000000e-07 | 9.999999994736442e-09 | PASS |
| Force 10 (y) | 6.779866940000000e-03 | 6.779863320000000e-03 | 3.990000000000000e-09 | 3.620000000280343e-09 | PASS |
| Force 10 (z) | 1.080074860000000e-01 | 1.080074920000000e-01 | 6.600000000000000e-09 | -5.999999996841865e-09 | PASS |
| Force 20 (x) | -7.091192200000000e-03 | -7.091202920000000e-03 | 1.180000000000000e-08 | 1.072000000053308e-08 | PASS |
| Force 20 (y) | -1.064246460000000e-02 | -1.064247030000000e-02 | 6.270000000000000e-09 | 5.699999999775329e-09 | PASS |
| Force 20 (z) | 3.256542800000000e-02 | 3.256541700000001e-02 | 1.630000000000000e-08 | 1.099999999421009e-08 | PASS |
| Force 30 (x) | 2.618822380000000e-02 | 2.618823600000000e-02 | 1.350000000000000e-08 | -1.219999999982346e-08 | PASS |
| Force 30 (y) | -5.632215410000000e-03 | -5.632216420000001e-03 | 1.110000000000000e-09 | 1.010000000301048e-09 | PASS |
| Force 30 (z) | 1.829664000000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 40 (x) | -9.578083190000000e-02 | -9.578082610000001e-02 | 6.380000000000000e-09 | -5.799999994171579e-09 | PASS |
| Force 40 (y) | -1.315966800000000e-03 | -1.315967700000000e-03 | 9.730000000000001e-10 | 8.999999998732244e-10 | PASS |
| Force 40 (z) | -1.090915290000000e-01 | -1.090915280000000e-01 | 5.450000000000000e-09 | -1.000000013351432e-09 | PASS |
| Force 50 (x) | -3.454542870000000e-03 | -3.454538480000000e-03 | 4.840000000000000e-09 | -4.389999999805660e-09 | PASS |
| Force 50 (y) | -2.522688440000000e-03 | -2.522688900000000e-03 | 5.120000000000000e-10 | 4.600000003303351e-10 | PASS |
| Force 50 (z) | 6.501823010000000e-02 | 6.501823210000000e-02 | 3.250000000000000e-09 | -1.999999998947288e-09 | PASS |
| Force 60 (x) | -1.205639910000000e-01 | -1.205639840000000e-01 | 7.699999999999999e-09 | -6.999999996315509e-09 | PASS |
| Force 60 (y) | -7.290979910000000e-04 | -7.290984600000000e-04 | 5.150000000000000e-10 | 4.689999999691122e-10 | PASS |
| Force 60 (z) | 5.926535100000000e-02 | 5.926535200000001e-02 | 2.960000000000000e-08 | -1.000000006412538e-09 | PASS |