Input 10-intersite.02-silicon.inp

Commits > Commit f8aeac8acec97cad57d0dc81a915c34dc5591a3a > Run intel_mpi_autotools: [intel2023a-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 -2.228798554200000e+02 -2.228798547900000e+02 2.400000000000000e-06 -6.300000165992969e-07 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330263510000000e+00 -8.330265860000001e+00 6.520000000000000e-06 2.350000000816976e-06 PASS
Hartree energy 1.729323224000000e+01 1.729323236000000e+01 1.900000000000000e-06 -1.199999992707035e-07 PASS
Exchange energy -7.519452732000001e+01 -7.519452739000000e+01 9.500000000000000e-07 6.999999868639861e-08 PASS
Correlation energy -1.006156424000000e+01 -1.006156422000000e+01 1.300000000000000e-07 -1.999999987845058e-08 PASS
Kinetic energy 8.936860673000000e+01 8.936860670000000e+01 2.200000000000000e-06 2.999999537678377e-08 PASS
External energy -3.699816753000000e+01 -3.699816760000000e+01 3.300000000000000e-06 6.999999158097125e-08 PASS
Hubbard energy 5.415811480000000e+00 5.415811280000000e+00 5.940000000000001e-07 2.000000005608626e-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 4.504000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -9.000000000000083e-08 PASS
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