Input 10-intersite.02-silicon.inp

Commits > Commit a4341ac9f169107ec4cef5019cc6269df7c401ac > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228807014600000e+02 -2.228807026000000e+02 1.800000000000000e-06 1.139999994848040e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.331633719999999e+00 -8.331634510000001e+00 3.950000000000000e-06 7.900000014160469e-07 PASS
Hartree energy 1.729242799000000e+01 1.729242832000000e+01 1.900000000000000e-06 -3.299999988826130e-07 PASS
Exchange energy -7.519434414000000e+01 -7.519434432999999e+01 9.500000000000000e-07 1.899999944043884e-07 PASS
Correlation energy -1.006143571000000e+01 -1.006143570000000e+01 1.300000000000000e-07 -9.999999051046871e-09 PASS
Kinetic energy 8.936629981999999e+01 8.936630008000000e+01 2.200000000000000e-06 -2.600000073016417e-07 PASS
External energy -3.699614798000000e+01 -3.699614839000000e+01 3.300000000000000e-06 4.099999983964153e-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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