Input 10-vdw_d3_dna.01-gs_novdw.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| van der Waals energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Partial charge 5 | 4.865000000000000e+00 | 4.867000000000000e+00 | 2.430000000000000e-02 | -1.999999999999780e-03 | PASS |
| Partial charge 10 | 4.905000000000000e+00 | 4.904000000000000e+00 | 2.450000000000000e-02 | 1.000000000000334e-03 | PASS |
| Partial charge 15 | 4.131000000000000e+00 | 4.130000000000000e+00 | 2.070000000000000e-01 | 1.000000000000334e-03 | PASS |
| Partial charge 20 | 4.145000000000000e+00 | 4.146000000000000e+00 | 2.070000000000000e-02 | -1.000000000000334e-03 | PASS |
| Partial charge 25 | 4.046000000000000e+00 | 4.045000000000000e+00 | 2.020000000000000e-02 | 1.000000000000334e-03 | PASS |
| Partial charge 30 | 4.048000000000000e+00 | 4.064000000000000e+00 | 2.030000000000000e-02 | -1.600000000000001e-02 | PASS |
| Partial charge 35 | 5.973000000000000e+00 | 5.971000000000000e+00 | 2.990000000000000e-02 | 1.999999999999780e-03 | PASS |
| Partial charge 40 | 9.830000000000000e-01 | 8.500000000000000e-01 | 4.250000000000000e-01 | 1.330000000000000e-01 | PASS |
| Partial charge 45 | 1.006000000000000e+00 | 1.007000000000000e+00 | 5.030000000000000e-03 | -9.999999999998899e-04 | PASS |
| Partial charge 50 | 9.960000000000000e-01 | 9.300000000000000e-01 | 4.650000000000000e-01 | 6.599999999999995e-02 | PASS |
| Partial charge 55 | 9.960000000000000e-01 | 9.960000000000000e-01 | 4.980000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 60 | 9.980000000000000e-01 | 9.990000000000000e-01 | 5.000000000000000e-02 | -1.000000000000001e-03 | PASS |
| Total energy | -3.026891704300000e+02 | -3.026891704300000e+02 | 1.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567961603000001e+01 | -8.567961603000001e+01 | 4.280000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.356150093300000e+02 | 3.356150093300000e+02 | 1.680000000000000e-07 | 5.684341886080801e-14 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.115285514900000e+02 | -1.115285514900000e+02 | 5.580000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -7.459613593000000e+01 | -7.459613593000000e+01 | 3.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.068481472000000e+01 | -1.068481469000000e+01 | 5.340000000000000e-08 | -3.000000070585429e-08 | PASS |
| Kinetic energy | 1.740758283700000e+02 | 1.740758283700000e+02 | 8.700000000000000e-08 | 2.842170943040401e-14 | PASS |
| External energy | -8.194568960900000e+02 | -8.194568960900001e+02 | 4.100000000000000e-07 | 1.136868377216160e-13 | PASS |
| Eigenvalue 10 | -9.697430000000000e-01 | -9.697380000000000e-01 | 4.850000000000000e-05 | -5.000000000032756e-06 | PASS |
| Eigenvalue 20 | -7.419390000000000e-01 | -7.419370000000000e-01 | 3.710000000000000e-05 | -2.000000000057511e-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 |
| Force 10 (x) | 3.640692870000000e-01 | 3.640692870000000e-01 | 1.820000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 10 (y) | 6.609468320000000e-03 | 6.608500000000001e-03 | 3.300000000000000e-06 | 9.683199999992176e-07 | PASS |
| Force 10 (z) | 1.083300730000000e-01 | 1.083300730000000e-01 | 5.420000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 20 (x) | -6.397642970000000e-03 | -6.397642970000001e-03 | 3.200000000000000e-10 | 8.673617379884035e-19 | PASS |
| Force 20 (y) | -1.023561170000000e-02 | -1.023561170000000e-02 | 5.120000000000000e-10 | 1.734723475976807e-18 | PASS |
| Force 20 (z) | 3.513080620000000e-02 | 3.513080620000000e-02 | 1.760000000000000e-09 | 6.938893903907228e-18 | PASS |
| Force 30 (x) | 2.632988580000000e-02 | 2.632988580000000e-02 | 1.320000000000000e-09 | -3.469446951953614e-18 | PASS |
| Force 30 (y) | -5.333303450000000e-03 | -5.333303460000000e-03 | 2.670000000000000e-10 | 9.999999960041972e-12 | PASS |
| Force 30 (z) | 1.827261130000000e-01 | 1.827261120000000e-01 | 9.139999999999999e-09 | 9.999999994736442e-10 | PASS |
| Force 40 (x) | -9.568152420000001e-02 | -9.568152420000001e-02 | 4.780000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 40 (y) | -1.404087460000000e-03 | -1.404087460000000e-03 | 7.020000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force 40 (z) | -1.089377460000000e-01 | -1.089377000000000e-01 | 5.450000000000000e-07 | -4.600000000354321e-08 | PASS |
| Force 50 (x) | -3.597681370000000e-03 | -3.597681370000000e-03 | 1.800000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 50 (y) | -2.444002490000000e-03 | -2.444002490000000e-03 | 1.220000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 50 (z) | 6.486109960000000e-02 | 6.486109960000001e-02 | 3.240000000000000e-15 | -1.387778780781446e-17 | PASS |
| Force 60 (x) | -1.204952410000000e-01 | -1.204952410000000e-01 | 6.020000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 60 (y) | -8.694969440000000e-04 | -8.694996270000000e-04 | 1.600000000000000e-08 | 2.683000000012863e-09 | PASS |
| Force 60 (z) | 5.919971990000000e-02 | 5.919971990000000e-02 | 2.960000000000000e-09 | 0.000000000000000e+00 | PASS |