Input 10-vdw_d3_dna.01-gs_novdw.inp

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run intel_omp_autotools: [intel2022a-serial]

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 -3.026891632300000e+02 -3.026891632300000e+02 1.510000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.567961689000001e+01 -8.567961689000001e+01 4.280000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 3.356150011300000e+02 3.356150011300000e+02 1.680000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy 9.235785409000000e+01 9.235785409000000e+01 4.620000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.115285509400000e+02 -1.115285509400000e+02 5.580000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -7.459613554000001e+01 -7.459613553999999e+01 3.730000000000000e-07 -1.421085471520200e-14 PASS
Correlation energy -1.068481469000000e+01 -1.068481469000000e+01 5.340000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.740758275400000e+02 1.740758275400000e+02 8.700000000000000e-08 0.000000000000000e+00 PASS
External energy -8.194568874900000e+02 -8.194568874900000e+02 4.100000000000000e-07 0.000000000000000e+00 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) 3.640692160000000e-01 3.640692160000000e-01 1.820000000000000e-10 0.000000000000000e+00 PASS
Force 10 (y) 6.609460640000000e-03 6.608500000000001e-03 3.300000000000000e-06 9.606399999995477e-07 PASS
Force 10 (z) 1.083301480000000e-01 1.083301480000000e-01 5.420000000000000e-09 0.000000000000000e+00 PASS
Force 20 (x) -6.397654530000000e-03 -6.397654530000000e-03 3.200000000000000e-10 0.000000000000000e+00 PASS
Force 20 (y) -1.023561050000000e-02 -1.023561050000000e-02 5.120000000000000e-10 0.000000000000000e+00 PASS
Force 20 (z) 3.513084890000000e-02 3.513084890000000e-02 1.760000000000000e-09 -6.938893903907228e-18 PASS
Force 30 (x) 2.632994270000000e-02 2.632994270000000e-02 1.320000000000000e-09 3.469446951953614e-18 PASS
Force 30 (y) -5.333295640000000e-03 -5.333295640000000e-03 2.670000000000000e-10 0.000000000000000e+00 PASS
Force 30 (z) 1.827261120000000e-01 1.827261120000000e-01 9.139999999999999e-09 0.000000000000000e+00 PASS
Force 40 (x) -9.568148999999999e-02 -9.568149000000001e-02 9.570000000000000e-16 1.387778780781446e-17 PASS
Force 40 (y) -1.404091330000000e-03 -1.404091330000000e-03 7.020000000000000e-11 -2.168404344971009e-19 PASS
Force 40 (z) -1.089377000000000e-01 -1.089377000000000e-01 5.450000000000000e-07 0.000000000000000e+00 PASS
Force 50 (x) -3.597697350000000e-03 -3.597697350000000e-03 1.800000000000000e-10 0.000000000000000e+00 PASS
Force 50 (y) -2.444003730000000e-03 -2.444003730000000e-03 2.440000000000000e-17 4.336808689942018e-19 PASS
Force 50 (z) 6.486101720000000e-02 6.486101720000000e-02 6.490000000000000e-16 0.000000000000000e+00 PASS
Force 60 (x) -1.204951730000000e-01 -1.204951730000000e-01 6.020000000000000e-09 0.000000000000000e+00 PASS
Force 60 (y) -8.694975310000000e-04 -8.694996270000000e-04 1.600000000000000e-08 2.095999999973154e-09 PASS
Force 60 (z) 5.919973280000000e-02 5.919973280000001e-02 2.960000000000000e-09 -6.938893903907228e-18 PASS
Compare to other inputs