Input 10-intersite.02-silicon.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_intel-2023a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228807037900000e+02 -2.228807026000000e+02 1.800000000000000e-06 -1.190000006090486e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.331635650000001e+00 -8.331634510000001e+00 3.950000000000000e-06 -1.140000000177110e-06 PASS
Hartree energy 1.729242780000000e+01 1.729242832000000e+01 1.900000000000000e-06 -5.200000003924288e-07 PASS
Exchange energy -7.519434406000001e+01 -7.519434432999999e+01 9.500000000000000e-07 2.699999868127634e-07 PASS
Correlation energy -1.006143571000000e+01 -1.006143570000000e+01 1.300000000000000e-07 -9.999999051046871e-09 PASS
Kinetic energy 8.936629951000000e+01 8.936630008000000e+01 2.200000000000000e-06 -5.699999974240200e-07 PASS
External energy -3.699614755000000e+01 -3.699614839000000e+01 3.300000000000000e-06 8.399999984476381e-07 PASS
Hubbard energy 5.415745730000000e+00 5.415745760000000e+00 3.000000000000000e-07 -2.999999981767587e-08 PASS
V Si1-Si2 2.101093000000000e+00 2.101093000000000e+00 1.050000000000000e-05 0.000000000000000e+00 PASS
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