Input 10-intersite.02-silicon.inp

Commits > Commit e0b7240ece6c1278a2610f2d337090ca4d2c526d > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228807027900000e+02 -2.228807026000000e+02 1.800000000000000e-06 -1.899999801935337e-07 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.331634270000000e+00 -8.331634510000001e+00 3.950000000000000e-06 2.400000003177638e-07 PASS
Hartree energy 1.729242793000000e+01 1.729242832000000e+01 1.900000000000000e-06 -3.900000002943216e-07 PASS
Exchange energy -7.519434412000000e+01 -7.519434432999999e+01 9.500000000000000e-07 2.099999960591958e-07 PASS
Correlation energy -1.006143570000000e+01 -1.006143570000000e+01 1.300000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 8.936629970000000e+01 8.936630008000000e+01 2.200000000000000e-06 -3.800000030196315e-07 PASS
External energy -3.699614784000000e+01 -3.699614839000000e+01 3.300000000000000e-06 5.500000028746399e-07 PASS
Hubbard energy 5.415745690000000e+00 5.415745760000000e+00 3.000000000000000e-07 -7.000000046275545e-08 PASS
V Si1-Si2 2.101093000000000e+00 2.101093000000000e+00 1.050000000000000e-05 0.000000000000000e+00 PASS
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