Input 20-masked_periodic_boundaries.01-graphene.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.030023355000000e+01 -1.030023354000000e+01 5.150000000000000e-08 -9.999999051046871e-09 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Eigenvalues sum -1.307660330000000e+00 -1.307660320000000e+00 6.540000000000000e-08 -9.999999939225290e-09 PASS
Hartree energy -9.655118330000001e+00 -9.655118330000001e+00 4.830000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -3.285867620000000e+00 -3.285867620000000e+00 1.640000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.518001800000000e-01 -4.518001800000000e-01 2.260000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.130262891000000e+01 1.130262890000000e+01 5.650000000000000e-07 9.999999051046871e-09 PASS
External energy 1.159004734000000e+01 1.159004735000000e+01 5.800000000000000e-08 -1.000000082740371e-08 PASS
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