Input 10-intersite.02-silicon.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228807013600000e+02 -2.228807026000000e+02 1.800000000000000e-06 1.240000017332932e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.331633569999999e+00 -8.331634510000001e+00 3.950000000000000e-06 9.400000013926046e-07 PASS
Hartree energy 1.729242802000000e+01 1.729242832000000e+01 1.900000000000000e-06 -2.999999999531155e-07 PASS
Exchange energy -7.519434416000000e+01 -7.519434432999999e+01 9.500000000000000e-07 1.699999927495810e-07 PASS
Correlation energy -1.006143571000000e+01 -1.006143570000000e+01 1.300000000000000e-07 -9.999999051046871e-09 PASS
Kinetic energy 8.936629986000000e+01 8.936630008000000e+01 2.200000000000000e-06 -2.200000039920269e-07 PASS
External energy -3.699614803000000e+01 -3.699614839000000e+01 3.300000000000000e-06 3.600000013648241e-07 PASS
Hubbard energy 5.415745700000000e+00 5.415745760000000e+00 3.000000000000000e-07 -5.999999963535174e-08 PASS
V Si1-Si2 2.101093000000000e+00 2.101093000000000e+00 1.050000000000000e-05 0.000000000000000e+00 PASS
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