Input 20-masked_periodic_boundaries.01-graphene.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run intel_mpi_omp_autotools: [intel2022a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.030054875000000e+01 -1.030054875000000e+01 5.150000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Eigenvalues sum -1.308209760000000e+00 -1.308209760000000e+00 6.540000000000000e-08 0.000000000000000e+00 PASS
Hartree energy -9.655342030000000e+00 -9.655342030000000e+00 4.830000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -3.285898640000000e+00 -3.285898640000000e+00 1.640000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.518011800000000e-01 -4.518011500000000e-01 2.260000000000000e-07 -3.000000003972048e-08 PASS
Kinetic energy 1.130397498000000e+01 1.130397498000000e+01 5.650000000000000e-08 -1.776356839400250e-15 PASS
External energy 1.158864608000000e+01 1.158864608000000e+01 5.790000000000000e-08 0.000000000000000e+00 PASS
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