Input 10-intersite.02-silicon.inp

Commits > Commit 995bec41f97239ed4859b75e5397558b96cd16ab > 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 -2.228807041600000e+02 -2.228807026000000e+02 1.800000000000000e-06 -1.559999986966432e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.331635060000000e+00 -8.331634510000001e+00 3.950000000000000e-06 -5.499999993219262e-07 PASS
Hartree energy 1.729242834000000e+01 1.729242832000000e+01 1.900000000000000e-06 2.000000165480742e-08 PASS
Exchange energy -7.519434433000001e+01 -7.519434432999999e+01 9.500000000000000e-07 -1.421085471520200e-14 PASS
Correlation energy -1.006143568000000e+01 -1.006143570000000e+01 1.300000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 8.936630003000000e+01 8.936630008000000e+01 2.200000000000000e-06 -4.999999703159119e-08 PASS
External energy -3.699614840000000e+01 -3.699614839000000e+01 3.300000000000000e-06 -1.000000082740371e-08 PASS
Hubbard energy 5.415745670000000e+00 5.415745760000000e+00 3.000000000000000e-07 -9.000000034120603e-08 PASS
V Si1-Si2 2.101093000000000e+00 2.101093000000000e+00 1.050000000000000e-05 0.000000000000000e+00 PASS
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