Input 10-intersite.02-silicon.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2022a_impi_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 -2.228807012400000e+02 -2.228807026000000e+02 1.800000000000000e-06 1.359999998840067e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.331630360000000e+00 -8.331634510000001e+00 3.950000000000000e-06 4.150000000535670e-06 FAIL
Hartree energy 1.729242872000000e+01 1.729242832000000e+01 1.900000000000000e-06 4.000000011217253e-07 PASS
Exchange energy -7.519434449000001e+01 -7.519434432999999e+01 9.500000000000000e-07 -1.600000132384594e-07 PASS
Correlation energy -1.006143565000000e+01 -1.006143570000000e+01 1.300000000000000e-07 5.000000058430487e-08 PASS
Kinetic energy 8.936630038000000e+01 8.936630008000000e+01 2.200000000000000e-06 2.999999964004019e-07 PASS
External energy -3.699614905000000e+01 -3.699614839000000e+01 3.300000000000000e-06 -6.599999977652260e-07 PASS
Hubbard energy 5.415745440000000e+00 5.415745760000000e+00 3.000000000000000e-07 -3.199999998315661e-07 FAIL
V Si1-Si2 2.101093000000000e+00 2.101093000000000e+00 1.050000000000000e-05 0.000000000000000e+00 PASS
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