Input 13-primitive.02-graphene.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run eb_fosscuda-2022a_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 -1.145655546000000e+01 -1.145655558000000e+01 1.260000000000000e-07 1.199999992707035e-07 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Exchange energy -3.036397090000000e+00 -3.036397070000000e+00 1.520000000000000e-07 -2.000000032253979e-08 PASS
Correlation energy -4.384980700000000e-01 -4.384980700000000e-01 2.190000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -4.006962750000000e+00 -4.006963060000000e+00 3.470000000000000e-07 3.100000007805193e-07 PASS
Hartree energy -1.128201904000000e+01 -1.128201924000000e+01 2.260000000000000e-07 2.000000005608626e-07 PASS
Kinetic energy 8.315166659999999e+00 8.315166650000000e+00 4.160000000000000e-07 9.999999051046871e-09 PASS
External energy 1.478532082000000e+01 1.478532102000000e+01 2.140000000000000e-07 -1.999999987845058e-07 PASS
k-point 26 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 26 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 26 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -8.751290000000000e-01 -8.751290000000000e-01 4.380000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -4.496020000000000e-01 -4.496020000000000e-01 2.250000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -2.810940000000000e-01 -2.810940000000000e-01 1.410000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -2.810390000000000e-01 -2.810390000000000e-01 1.410000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (x) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (y) 3.333330000000000e-01 3.333330000000000e-01 1.670000000000000e-05 0.000000000000000e+00 PASS
k-point 34 (z) 0.000000000000000e+00 0.000000000000000e+00 1.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -6.213070000000001e-01 -6.213070000000001e-01 3.110000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -6.205870000000000e-01 -6.205870000000000e-01 3.100000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.599220000000000e-01 -5.599220000000000e-01 2.800000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.677460000000000e-01 -1.677470000000000e-01 8.389999999999999e-06 1.000000000001000e-06 PASS
Compare to other inputs