Input 12-vdw_solid_c6.01-gs_diamond.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.131935741000000e+01 -1.131935741000000e+01 5.660000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -6.091191800000000e-01 -6.091191800000000e-01 3.050000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.070959340000000e+00 1.070959340000000e+00 5.350000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.073490075000000e+01 -1.073490075000000e+01 5.370000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -3.239858780000000e+00 -3.239858780000000e+00 1.620000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.537981700000000e-01 -3.537981700000000e-01 1.770000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 9.016610679999999e+00 9.016610679999999e+00 4.510000000000000e-07 0.000000000000000e+00 PASS
External energy -7.064084940000000e+00 -7.064084940000001e+00 3.530000000000000e-07 8.881784197001252e-16 PASS
van der Waals energy -1.438759000000000e-02 -1.438759000000000e-02 7.190000000000000e-08 0.000000000000000e+00 PASS
C6 eff C1-C1 3.671540000000000e+01 3.671540000000000e+01 1.840000000000000e-03 7.105427357601002e-15 PASS
C6 eff C1-C2 3.679400000000000e+01 3.679400000000000e+01 1.840000000000000e-02 0.000000000000000e+00 PASS
C6 eff C2-C1 3.679400000000000e+01 3.679400000000000e+01 1.840000000000000e-02 0.000000000000000e+00 PASS
C6 eff C2-C2 3.687270000000000e+01 3.687270000000000e+01 1.840000000000000e-03 0.000000000000000e+00 PASS
Force C1 (x) -6.420958340000000e-07 -6.420958350000000e-07 3.210000000000000e-14 1.000000003627494e-15 PASS
Force C1 (y) -6.420958340000000e-07 -6.420958350000000e-07 3.210000000000000e-14 1.000000003627494e-15 PASS
Force C1 (z) -6.420958330000000e-07 -6.420958340000000e-07 3.210000000000000e-14 1.000000003627494e-15 PASS
Force C2 (x) 6.420958340000000e-07 6.420958350000000e-07 3.210000000000000e-14 -1.000000003627494e-15 PASS
Force C2 (y) 6.420958340000000e-07 6.420958350000000e-07 3.210000000000000e-14 -1.000000003627494e-15 PASS
Force C2 (z) 6.420958330000000e-07 6.420958340000000e-07 3.210000000000000e-14 -1.000000003627494e-15 PASS
Compare to other inputs