Input 13-primitive.02-graphene.inp

Commits > Commit 85779d3dd9ec6e18544835020e079bae8c405b87 > Run spack_foss-2022a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.145655569000000e+01 -1.145655558000000e+01 1.260000000000000e-07 -1.100000002196566e-07 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Exchange energy -3.036397050000000e+00 -3.036397070000000e+00 1.520000000000000e-07 1.999999943436137e-08 PASS
Correlation energy -4.384980700000000e-01 -4.384980700000000e-01 2.190000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -4.006963380000000e+00 -4.006963060000000e+00 3.470000000000000e-07 -3.199999998315661e-07 PASS
Hartree energy -1.128201945000000e+01 -1.128201924000000e+01 2.260000000000000e-07 -2.099999996119095e-07 PASS
Kinetic energy 8.315166639999999e+00 8.315166650000000e+00 4.160000000000000e-07 -1.000000082740371e-08 PASS
External energy 1.478532121000000e+01 1.478532102000000e+01 2.140000000000000e-07 1.899999997334589e-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 -1.677470000000000e-01 -1.677470000000000e-01 8.389999999999999e-06 0.000000000000000e+00 PASS
Compare to other inputs