Input 10-intersite.02-silicon.inp

Commits > Commit 3874475d54e6d4931162c1a62f5667add8f8f561 > Run foss_mpi_omp_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228798580000000e+02 -2.228798547800000e+02 3.980000000000000e-06 -3.220000024839464e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330262100000001e+00 -8.330261000000000e+00 3.230000000000000e-06 -1.100000000420209e-06 PASS
Hartree energy 1.729323347000000e+01 1.729323236000000e+01 1.900000000000000e-06 1.110000003023970e-06 PASS
Exchange energy -7.519452791000001e+01 -7.519452739000000e+01 9.500000000000000e-07 -5.200000003924288e-07 PASS
Correlation energy -1.006156417000000e+01 -1.006156422000000e+01 1.300000000000000e-07 4.999999880794803e-08 PASS
Kinetic energy 8.936860809000000e+01 8.936860670000000e+01 2.200000000000000e-06 1.389999994216851e-06 PASS
External energy -3.699816962000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -2.020000003710720e-06 PASS
Hubbard energy 5.415811400000000e+00 5.415811560000000e+00 5.390000000000000e-07 -1.599999999157831e-07 PASS
V Si1-Si2 2.101086000000000e+00 2.101093000000000e+00 1.050000000000000e-05 -7.000000000090267e-06 PASS
Intersite Occupation Si2 NN8 px-px -2.396851100000000e-01 -2.396832900000000e-01 2.010000000000000e-06 -1.820000000013478e-06 PASS
Intersite Occupation Si2 NN9 s-s 4.510000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -3.000000000000479e-08 PASS
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