Input 10-intersite.02-silicon.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run intel-parallel-debug: [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 -2.228798570300000e+02 -2.228798547800000e+02 3.980000000000000e-06 -2.250000022741006e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330263850000000e+00 -8.330261000000000e+00 3.230000000000000e-06 -2.849999999554598e-06 PASS
Hartree energy 1.729323262000000e+01 1.729323236000000e+01 1.900000000000000e-06 2.600000037489281e-07 PASS
Exchange energy -7.519452749000000e+01 -7.519452739000000e+01 9.500000000000000e-07 -9.999999406318238e-08 PASS
Correlation energy -1.006156420000000e+01 -1.006156422000000e+01 1.300000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 8.936860711000000e+01 8.936860670000000e+01 2.200000000000000e-06 4.099999983964153e-07 PASS
External energy -3.699816821000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -6.100000078390622e-07 PASS
Hubbard energy 5.415811230000000e+00 5.415811560000000e+00 5.390000000000000e-07 -3.299999997707914e-07 PASS
V Si1-Si2 2.101086000000000e+00 2.101093000000000e+00 1.050000000000000e-05 -7.000000000090267e-06 PASS
Intersite Occupation Si2 NN8 px-px -2.396851000000000e-01 -2.396832900000000e-01 2.010000000000000e-06 -1.810000000018741e-06 PASS
Intersite Occupation Si2 NN9 s-s 4.509000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -4.000000000000639e-08 PASS
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