Input 10-vdw_d3_dna.02-gs_d3.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run cmake_foss_2022a_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 -3.028070189600000e+02 -3.028070189600000e+02 1.510000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 9.235785409000000e+01 9.235785409000000e+01 4.620000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.567972468000001e+01 -8.567972784000000e+01 3.920000000000000e-06 3.159999991453333e-06 PASS
Hartree energy 3.356159261400000e+02 3.356159261400000e+02 1.680000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.115287763700000e+02 -1.115287763700000e+02 5.580000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -7.459629805000000e+01 -7.459629805000000e+01 3.730000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.068482307000000e+01 -1.068482311000000e+01 5.340000000000000e-08 3.999999975690116e-08 PASS
Kinetic energy 1.740769732200000e+02 1.740769732200000e+02 8.700000000000000e-08 2.842170943040401e-14 PASS
External energy -8.194597756500000e+02 -8.194597756500001e+02 4.100000000000000e-07 1.136868377216160e-13 PASS
Eigenvalue 10 -9.697380000000000e-01 -9.697380000000000e-01 4.850000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 20 -7.419370000000000e-01 -7.419380000000000e-01 3.710000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue 30 -5.529050000000000e-01 -5.529050000000000e-01 2.760000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -3.948640000000000e-01 -3.948640000000000e-01 1.970000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -3.264290000000000e-01 -3.264290000000000e-01 1.630000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -2.699120000000000e-01 -2.699120000000000e-01 1.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -2.299490000000000e-01 -2.299490000000000e-01 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 80 -1.842300000000000e-01 -1.842300000000000e-01 9.210000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 90 -9.178799999999999e-02 -9.178800000000001e-02 9.179999999999999e-16 1.387778780781446e-17 PASS
Eigenvalue 100 3.995400000000000e-02 3.995400000000000e-02 2.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 110 9.971400000000000e-02 9.971400000000001e-02 9.970000000000000e-16 -1.387778780781446e-17 PASS
Force 10 (x) 3.638826180000000e-01 3.638826180000000e-01 1.820000000000000e-08 0.000000000000000e+00 PASS
Force 10 (y) 6.778914250000000e-03 6.778914250000000e-03 3.390000000000000e-10 0.000000000000000e+00 PASS
Force 10 (z) 1.079917480000000e-01 1.079917480000000e-01 5.400000000000000e-09 0.000000000000000e+00 PASS
Force 20 (x) -7.094885000000000e-03 -7.094885000000000e-03 3.550000000000000e-08 -8.673617379884035e-19 PASS
Force 20 (y) -1.064250100000000e-02 -1.064249890000000e-02 4.890000000000000e-09 -2.100000000282432e-09 PASS
Force 20 (z) 3.256055220000000e-02 3.256055220000000e-02 1.630000000000000e-09 0.000000000000000e+00 PASS
Force 30 (x) 2.618735860000000e-02 2.618735860000000e-02 1.310000000000000e-09 -3.469446951953614e-18 PASS
Force 30 (y) -5.632086530000000e-03 -5.632086530000000e-03 2.820000000000000e-10 0.000000000000000e+00 PASS
Force 30 (z) 1.829551530000000e-01 1.829551530000000e-01 9.149999999999999e-09 0.000000000000000e+00 PASS
Force 40 (x) -9.577403340000000e-02 -9.577402100000000e-02 1.670000000000000e-08 -1.239999999902430e-08 PASS
Force 40 (y) -1.315888400000000e-03 -1.315891060000000e-03 2.850000000000000e-09 2.660000000213186e-09 PASS
Force 40 (z) -1.090837240000000e-01 -1.090837240000000e-01 5.450000000000000e-09 0.000000000000000e+00 PASS
Force 50 (x) -3.454625240000000e-03 -3.454623270000000e-03 6.140000000000000e-09 -1.969999999934524e-09 PASS
Force 50 (y) -2.522541480000000e-03 -2.522541480000000e-03 1.260000000000000e-10 4.336808689942018e-19 PASS
Force 50 (z) 6.501310189999999e-02 6.501310189999999e-02 6.500000000000000e-16 0.000000000000000e+00 PASS
Force 60 (x) -1.205511340000000e-01 -1.205511340000000e-01 6.030000000000000e-09 0.000000000000000e+00 PASS
Force 60 (y) -7.291033970000000e-04 -7.291057000000000e-04 3.520000000000000e-09 2.303000000013385e-09 PASS
Force 60 (z) 5.926145750000000e-02 5.926145200000001e-02 2.960000000000000e-08 5.499999997105043e-09 PASS
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