Input 20-masked_periodic_boundaries.01-graphene.inp

Commits > Commit 648faf2c6f79684bb4504aeb1ba8c9cb14e3b2f7 > Run spack_foss-2023a_serial_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 -1.030053836000000e+01 -1.030053836000000e+01 5.150000000000000e-08 1.776356839400250e-15 PASS
Ion-ion energy -1.980012852000000e+01 -1.980012852000000e+01 9.900000000000000e-08 -3.552713678800501e-15 PASS
Eigenvalues sum -1.308204850000000e+00 -1.308204850000000e+00 6.540000000000000e-08 -2.220446049250313e-16 PASS
Hartree energy -9.655347760000000e+00 -9.655347760000000e+00 4.830000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -3.285897910000000e+00 -3.285897910000000e+00 1.640000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.518011500000000e-01 -4.518011500000000e-01 2.260000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.130397018000000e+01 1.130397018000000e+01 5.650000000000000e-08 0.000000000000000e+00 PASS
External energy 1.158866194000000e+01 1.158866194000000e+01 5.790000000000000e-08 0.000000000000000e+00 PASS
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